National Library of Energy BETA

Sample records for metal organic frameworks

  1. Gas adsorption on metal-organic frameworks

    DOE Patents [OSTI]

    Willis, Richard R. (Cary, IL); Low, John J. (Schaumburg, IL), Faheem, Syed A. (Huntley, IL); Benin, Annabelle I. (Oak Forest, IL); Snurr, Randall Q. (Evanston, IL); Yazaydin, Ahmet Ozgur (Evanston, IL)

    2012-07-24

    The present invention involves the use of certain metal organic frameworks that have been treated with water or another metal titrant in the storage of carbon dioxide. The capacity of these frameworks is significantly increased through this treatment.

  2. Metal-Organic Frameworks Based on Main Group Metals

    E-Print Network [OSTI]

    Zhao, Xiang

    2011-01-01

    Based Frameworks with Open Metal Sites In previous work, weClusters Introduction Porous metal-organic frameworks (MOFs)abundant choice of metal ions and clusters, numerous organic

  3. Tunable Electrical Conductivity in Metal-Organic Framework Thin...

    Office of Scientific and Technical Information (OSTI)

    Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices Citation Details In-Document Search Title: Tunable Electrical Conductivity in Metal-Organic Framework...

  4. Anion separation with metal-organic frameworks

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A

    2007-01-01

    The application of metal-organic frameworks (MOFs) to anion separations with a special emphasis on anion selectivity is reviewed. The coordination frameworks are classified on the basis of the main interactions to the included anion, from weak and non-specific van der Waals forces to more specific interactions such as coordination to Lewis acid metal centers or hydrogen bonding. The importance of anion solvation phenomena to the observed anion selectivities is highlighted, and strategies for reversing the Hofmeister bias that favors large, less hydrophilic anions, and for obtaining peak selectivities based on shape recognition are delineated. Functionalization of the anion-binding sites in MOFs with strong and directional hydrogen-bonding groups that are complementary to the included anion, combined with organizational rigidity of the coordination framework, appears to be the most promising approach for achieving non-Hofmeister selectivity.

  5. Brřnsted Acidity in Metal-Organic Frameworks | Center for Gas...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Brnsted Acidity in Metal-Organic Frameworks Previous Next List Jiang, Juncong and Yaghi, Omar, M. Bronsted Acidity in Metal-Organic Frameworks. Chem. Rev., 115, 6966-6997 (2015)....

  6. Metal-organic framework materials with ultrahigh surface areas

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.; Wilmer, Christopher E.; Eryazici, Ibrahim; Snurr, Randall Q.; Gomez-Gualdron, Diego A.; Borah, Bhaskarjyoti

    2015-12-22

    A metal organic framework (MOF) material including a Brunauer-Emmett-Teller (BET) surface area greater than 7,010 m.sup.2/g. Also a metal organic framework (MOF) material including hexa-carboxylated linkers including alkyne bond. Also a metal organic framework (MOF) material including three types of cuboctahedron cages fused to provide continuous channels. Also a method of making a metal organic framework (MOF) material including saponifying hexaester precursors having alkyne bonds to form a plurality of hexa-carboxylated linkers including alkyne bonds and performing a solvothermal reaction with the plurality of hexa-carboxylated linkers and one or more metal containing compounds to form the MOF material.

  7. An Electrically Switchable Metal-Organic Framework

    SciTech Connect (OSTI)

    Fernandez, Carlos A.; Martin, Paul F.; Schaef, Herbert T.; Bowden, Mark E.; Thallapally, Praveen K.; Dang, Liem X.; Xu, Wu; Chen, Xilin; McGrail, B. Peter

    2014-08-19

    Crystalline metal organic framework (MOF) materials containing interconnected porosity can be chemically modified to promote stimulus-driven (light, magnetic or electric fields) structural transformations that can be used in a number of devices. Innovative research strategies are now focused on understanding the role of chemical bond manipulation to reversibly alter the free volume in such structures of critical importance for electro-catalysis, molecular electronics, energy storage technologies, sensor devices and smart membranes. In this letter, we study the mechanism for which an electrically switchable MOF composed of Cu(TCNQ) (TCNQ 5 7,7,8,8-tetracyanoquinodimethane) transitions from a high-resistance state to a conducting state in a reversible fashion by an applied potential. The actual mechanism for this reversible electrical switching is still not understood even though a number of reports are available describing the application of electric-field-induced switching of Cu(TCNQ) in device fabrication.

  8. An Electrically Switchable Metal-Organic Framework

    SciTech Connect (OSTI)

    Fernandez, CA; Martin, PC; Schaef, T; Bowden, ME; Thallapally, PK; Dang, L; Xu, W; Chen, XL; McGrail, BP

    2014-08-19

    Crystalline metal organic framework (MOF) materials containing interconnected porosity can be chemically modified to promote stimulus-driven (light, magnetic or electric fields) structural transformations that can be used in a number of devices. Innovative research strategies are now focused on understanding the role of chemical bond manipulation to reversibly alter the free volume in such structures of critical importance for electro-catalysis, molecular electronics, energy storage technologies, sensor devices and smart membranes. In this letter, we study the mechanism for which an electrically switchable MOF composed of Cu(TCNQ) (TCNQ = 7,7,8,8-tetracyanoquinodimethane) transitions from a high-resistance state to a conducting state in a reversible fashion by an applied potential. The actual mechanism for this reversible electrical switching is still not understood even though a number of reports are available describing the application of electric-field-induced switching of Cu(TCNQ) in device fabrication.

  9. Metal Organic Framework Research: High Throughput Discovery of Robust Metal Organic Framework for CO2 Capture

    SciTech Connect (OSTI)

    None

    2010-08-01

    IMPACCT Project: LBNL is developing a method for identifying the best metal organic frameworks for use in capturing CO2 from the flue gas of coal-fired power plants. Metal organic frameworks are porous, crystalline compounds that, based on their chemical structure, vary considerably in terms of their capacity to grab hold of passing CO2 molecules and their ability to withstand the harsh conditions found in the gas exhaust of coal-fired power plants. Owing primarily to their high tunability, metal organic frameworks can have an incredibly wide range of different chemical and physical properties, so identifying the best to use for CO2 capture and storage can be a difficult task. LBNL uses high-throughput instrumentation to analyze nearly 100 materials at a time, screening them for the characteristics that optimize their ability to selectively adsorb CO2 from coal exhaust. Their work will identify the most promising frameworks and accelerate their large-scale commercial development to benefit further research into reducing the cost of CO2 capture and storage.

  10. A Single Crystalline Porphyrinic Titanium Metal-Organic Framework...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Single Crystalline Porphyrinic Titanium Metal-Organic Framework Previous Next List Yuan, Shuai; Liu, Tian-Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang;...

  11. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Piezofluorochromic Metal-Organic Framework: A Microscissor Lift Previous Next List Zhang, Qiang; Su, Jie; Feng, Dawei; Wei, Zhangwen; Zou, Xiaodong; Zhou, Hong-Cai....

  12. Hydrogen Storage in Metal-Organic Frameworks

    SciTech Connect (OSTI)

    Omar M. Yaghi

    2012-04-26

    Conventional storage of large amounts of hydrogen in its molecular form is difficult and expensive because it requires employing either extremely high pressure gas or very low temperature liquid. Because of the importance of hydrogen as a fuel, the DOE has set system targets for hydrogen storage of gravimetric (5.5 wt%) and volumetric (40 g L-1) densities to be achieved by 2015. Given that these are system goals, a practical material will need to have higher capacity when the weight of the tank and associated cooling or regeneration system is considered. The size and weight of these components will vary substantially depending on whether the material operates by a chemisorption or physisorption mechanism. In the latter case, metal-organic frameworks (MOFs) have recently been identified as promising adsorbents for hydrogen storage, although little data is available for their sorption behavior. This grant was focused on the study of MOFs with these specific objectives. (1) To examine the effects of functionalization, catenation, and variation of the metal oxide and organic linkers on the low-pressure hydrogen adsorption properties of MOFs. (2) To develop a strategy for producing MOFs with high surface area and porosity to reduce the dead space and increase the hydrogen storage capacity per unit volume. (3) To functionalize MOFs by post synthetic functionalization with metals to improve the adsorption enthalpy of hydrogen for the room temperature hydrogen storage. This effort demonstrated the importance of open metal sites to improve the adsorption enthalpy by the systematic study, and this is also the origin of the new strategy, which termed isoreticular functionalization and metalation. However, a large pore volume is still a prerequisite feature. Based on our principle to design highly porous MOFs, guest-free MOFs with ultrahigh porosity have been experimentally synthesized. MOF-210, whose BET surface area is 6240 m2 g-1 (the highest among porous solids), takes up 15 wt% of total H2 uptake at 80 bar and 77 K. More importantly, the total H2 uptake by MOF-210 was 2.7 wt% at 80 bar and 298 K, which is the highest number reported for physisorptive materials.

  13. High compressibility of a flexible metal–organic framework

    SciTech Connect (OSTI)

    Serra-Crespo P.; Stavitski E.; Kapteijn, F.; Gascon, J.

    2012-03-22

    The metal-organic framework NH{sub 2}-MIL-53(In) shows a very high amorphization resistance (>20 GPa) together with a large compressibility (K{sub 0} = 10.9 GPa).

  14. Stable Metal-Organic Frameworks Containing Single-Molecule Traps...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme Encapsulation Previous Next List Dawei Feng, Tian-Fu Liu, Jie Su, Mathieu Bosch, Zhangwen Wei, Wei Wan,...

  15. Amorphous metal-organic frameworks for drug delivery

    E-Print Network [OSTI]

    Orellana-Tavra, Claudia; Baxter, Emma F.; Tian, Tian; Bennett, Thomas D.; Slater, Nigel K. H.; Cheetham, Anthony K.; Fairen-Jimenez, David

    2015-07-21

    , and a decrease in toxic side effects. Finding an effective DDS for therapeutic agents has been an ongoing challenge in bioengineering. In this context, metal-organic frameworks (MOFs) have emerged as potential candidates owing to their distinctive...

  16. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    Porphyrin-Based Metal-Organic Framework . . . . . .Heck Coupling in Multivariate Metal-Organic Frame- works forof carboxylate linker and metal salt yields different SBUs

  17. Metal-Organic Frameworks for Highly Selective Separations

    SciTech Connect (OSTI)

    Omar M. Yaghi

    2009-09-28

    This grant was focused on the study of metal-organic frameworks with these specific objectives. (1) To examine the use of MOFs with well-defined open metal sites for binding of gases and small organics. (2) To develop a strategy for producing MOFs that combine large pore size with high surface area for their use in gas adsorption and separation of polycyclic organic compounds. (3) To functionalize MOFs for the storage of inert gases such as methane. A brief outline of our progress towards these objectives is presented here as it forms part of the basis for the ideas to be developed under the present proposal.

  18. Water Adsorption in Metal-Organic Frameworks with Open-Metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites Previous Next List Xuan Peng, Li-Chiang Lin, Weizhen Sun and Berend Smit, AIChe J. 6, 677-687 (2015) DOI:...

  19. Omar Yaghi on Chemistry and Metal Organic Frameworks

    ScienceCinema (OSTI)

    Omar Yaghi

    2013-06-24

    In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

  20. Omar Yaghi on Chemistry and Metal Organic Frameworks

    SciTech Connect (OSTI)

    Omar Yaghi

    2012-07-23

    In this edited version of the hour long talk, Omar Yaghi, director of the Molecular Foundry, sat down in conversation with Jeff Miller, head of Public Affairs, on July 11th, 2012 to discuss his fascination with the hidden world of chemistry and his work on Metal Organic Frameworks.

  1. Increasing the Stability of Metal-Organic Frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bosch, Mathieu; Zhang, Muwei; Zhou, Hong-Cai

    2014-01-01

    Metal-organic frameworks (MOFs) are a new category of advanced porous materials undergoing study by many researchers for their vast variety of both novel structures and potentially useful properties arising from them. Their high porosities, tunable structures, and convenient process of introducing both customizable functional groups and unsaturated metal centers have afforded excellent gas sorption and separation ability, catalytic activity, luminescent properties, and more. However, the robustness and reactivity of a given framework are largely dependent on its metal-ligand interactions, where the metal-containing clusters are often vulnerable to ligand substitution by water or other nucleophiles, meaning that the frameworks may collapsemore »upon exposure even to moist air. Other frameworks may collapse upon thermal or vacuum treatment or simply over time. This instability limits the practical uses of many MOFs. In order to further enhance the stability of the framework, many different approaches, such as the utilization of high-valence metal ions or nitrogen-donor ligands, were recently investigated. This review details the efforts of both our research group and others to synthesize MOFs possessing drastically increased chemical and thermal stability, in addition to exemplary performance for catalysis, gas sorption, and separation.« less

  2. Vapor-Phase Metalation by Atomic Layer Deposition in a Metal-Organic Framework

    E-Print Network [OSTI]

    Vapor-Phase Metalation by Atomic Layer Deposition in a Metal- Organic Framework Joseph E. Mondloch introduce a new synthetic strategy capable of metallating MOFs from the gas phase: atomic layer deposition and in some instances host- guest interactions may lead to unstable metal@MOFs. Atomic layer deposition (ALD

  3. A single crystalline porphyrinic titanium metal–organic framework

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Yuan, Shuai; Liu, Tian -Fu; Feng, Dawei; Tian, Jian; Wang, Kecheng; Qin, Junsheng; Zhang, Qiang; Chen, Ying -Pin; Bosch, Mathieu; Zou, Lanfang; et al

    2015-04-28

    We successfully assembled the photocatalytic titanium-oxo cluster and photosensitizing porphyrinic linker into a metal–organic framework (MOF), namely PCN-22. A preformed titanium-oxo carboxylate cluster is adopted as the starting material to judiciously control the MOF growth process to afford single crystals. This synthetic method is useful to obtain highly crystalline titanium MOFs, which has been a daunting challenge in this field. Moreover, PCN-22 demonstrated permanent porosity and photocatalytic activities toward alcohol oxidation.

  4. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    catalytic activity of the metal–organic framework [cu3 (btc)2](btc= benzene-1, 3, 5- tricarboxylate). Chemistry-asorption properties of cu-btc metal-organic framework. Nano

  5. Evaluating metal-organic frameworks for natural gas storage

    SciTech Connect (OSTI)

    Mason, JA; Veenstra, M; Long, JR

    2014-01-01

    Metal-organic frameworks have received significant attention as a new class of adsorbents for natural gas storage; however, inconsistencies in reporting high-pressure adsorption data and a lack of comparative studies have made it challenging to evaluate both new and existing materials. Here, we briefly discuss high-pressure adsorption measurements and review efforts to develop metal-organic frameworks with high methane storage capacities. To illustrate the most important properties for evaluating adsorbents for natural gas storage and for designing a next generation of improved materials, six metal-organic frameworks and an activated carbon, with a range of surface areas, pore structures, and surface chemistries representative of the most promising adsorbents for methane storage, are evaluated in detail. High-pressure methane adsorption isotherms are used to compare gravimetric and volumetric capacities, isosteric heats of adsorption, and usable storage capacities. Additionally, the relative importance of increasing volumetric capacity, rather than gravimetric capacity, for extending the driving range of natural gas vehicles is highlighted. Other important systems-level factors, such as thermal management, mechanical properties, and the effects of impurities, are also considered, and potential materials synthesis contributions to improving performance in a complete adsorbed natural gas system are discussed.

  6. Synthesis and Characterization of Metal–Organic Framework-74 Containing 2, 4, 6, 8, and 10 Different Metals

    SciTech Connect (OSTI)

    Wang, Lisa J.; Deng, Hexiang; Furukawa, Hiroyasu; Gándara, Felipe; Cordova, Kyle E.; Peri, Dani; Yaghi, Omar M.

    2014-06-16

    Metal–organic frameworks (MOFs) containing more than two types of metal ions mixed within one secondary building unit are studied.

  7. Stimuli-Responsive Metal Organic Frameworks: Stimuli-Responsive Metal Organic Frameworks for Energy-Efficient Post Combustion Capture

    SciTech Connect (OSTI)

    2010-07-01

    IMPACCT Project: A team led by three professors at Texas A&M is developing a subset of metal organic frameworks that respond to stimuli such as small changes in temperature to trap CO2 and then release it for storage. These frameworks are a promising class of materials for carbon capture applications because their structure and chemistry can be controlled with great precision. Because the changes in temperature required to trap and release CO2 in Texas A&M’s frameworks are much smaller than in other carbon capture approaches, the amount of energy or stimulus that has to be diverted from coal-fired power plants to accomplish this is greatly reduced. The team is working to alter the materials so they bind only with CO2, and are stable enough to withstand the high temperatures found in the chimneys of coal-fired power plants.

  8. Computational characterization and prediction of metal-organic framework properties

    E-Print Network [OSTI]

    Coudert, François-Xavier

    2015-01-01

    In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation. We discuss the methods for the prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs, as well as their thermal and mechanical properties. A separate section deals with the simulation of adsorption of fluids and fluid mixtures in MOFs.

  9. Metal-organic frameworks for Xe/Kr separation

    DOE Patents [OSTI]

    Ryan, Patrick J.; Farha, Omar K.; Broadbelt, Linda J.; Snurr, Randall Q.; Bae, Youn-Sang

    2013-08-27

    Metal-organic framework (MOF) materials are provided and are selectively adsorbent to xenon (Xe) over another noble gas such as krypton (Kr) and/or argon (Ar) as a result of having framework voids (pores) sized to this end. MOF materials having pores that are capable of accommodating a Xe atom but have a small enough pore size to receive no more than one Xe atom are desired to preferentially adsorb Xe over Kr in a multi-component (Xe--Kr mixture) adsorption method. The MOF material has 20% or more, preferably 40% or more, of the total pore volume in a pore size range of 0.45-0.75 nm which can selectively adsorb Xe over Kr in a multi-component Xe--Kr mixture over a pressure range of 0.01 to 1.0 MPa.

  10. Metal-organic frameworks for Xe/Kr separation

    DOE Patents [OSTI]

    Ryan, Patrick J.; Farha, Omar K.; Broadbelt, Linda J.; Snurr, Randall Q.; Bae, Youn-Sang

    2014-07-22

    Metal-organic framework (MOF) materials are provided and are selectively adsorbent to xenon (Xe) over another noble gas such as krypton (Kr) and/or argon (Ar) as a result of having framework voids (pores) sized to this end. MOF materials having pores that are capable of accommodating a Xe atom but have a small enough pore size to receive no more than one Xe atom are desired to preferentially adsorb Xe over Kr in a multi-component (Xe--Kr mixture) adsorption method. The MOF material has 20% or more, preferably 40% or more, of the total pore volume in a pore size range of 0.45-0.75 nm which can selectively adsorb Xe over Kr in a multi-component Xe--Kr mixture over a pressure range of 0.01 to 1.0 MPa.

  11. Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks

    E-Print Network [OSTI]

    Yaghi, Omar M.

    Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal-Organic Frameworks cuboctahedral units linked by either porphyrin (MOF-525) or cruciform (MOF-535). Another zirconium) based on the zirconium(IV) cuboctahedral secondary building unit (SBU), Zr6O4(OH)4(CO2)12 (Figure 1A

  12. Computational Evaluation of Metal-Organic Frameworks for CO2 Capture 

    E-Print Network [OSTI]

    Yu, Jiamei

    2013-03-20

    Metal-organic frameworks (MOFs), a new class of porous solids comprised of metal-containing nodes linked by organic ligands, have become promising materials for gas separations. In particular, their flexible chemistry makes them attractive for CO2...

  13. Nickel(II) and Copper(I,II)-based Metal-Organic Frameworks Incorporati...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Nickel(II) and Copper(I,II)-based Metal-Organic Frameworks Incorporating an Extended Trispyrazolate Linker Previous Next List Tabacaru, Aurel; Galli, Simona; Pettinari, Claudio;...

  14. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design Previous Next List Kyuho Lee, Joshua D. Howe,...

  15. Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials

    E-Print Network [OSTI]

    Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials@northwestern.edu Tailorable inorganic coordination polymers,1-7 in particular, metal-organic frameworks (MOFs)2-7 comprise an important emerging class of materials. They are noteworthy for their structural and chemical diversity, high

  16. Methods for associating or dissociating guest materials with a metal organic framework, systems for associating or dissociating guest materials within a series of metal organic frameworks, thermal energy transfer assemblies, and methods for transferring thermal energy

    DOE Patents [OSTI]

    McGrail, B. Peter; Brown, Daryl R.; Thallapally, Praveen K.

    2014-08-05

    Methods for releasing associated guest materials from a metal organic framework are provided. Methods for associating guest materials with a metal organic framework are also provided. Methods are provided for selectively associating or dissociating guest materials with a metal organic framework. Systems for associating or dissociating guest materials within a series of metal organic frameworks are provided. Thermal energy transfer assemblies are provided. Methods for transferring thermal energy are also provided.

  17. Carbon Dioxide Separation with Novel Microporous Metal Organic Frameworks

    SciTech Connect (OSTI)

    Richard Willis; Annabelle Benin; John Low; Ganesh Venimadhavan; Syed Faheem; David Lesch; Adam Matzger; Randy Snurr

    2008-02-04

    The goal of this program was to develop a low cost novel sorbent to remove carbon dioxide from flue gas and gasification streams in electric utilities. Porous materials named metal-organic frameworks (MOFs) were found to have good capacity and selectivity for the capture of carbon dioxide. Several materials from the initial set of reference MOFs showed extremely high CO{sub 2} adsorption capacities and very desirable linear isotherm shapes. Sample preparation occurred at a high level, with a new family of materials suitable for intellectual property protection prepared and characterized. Raman spectroscopy was shown to be useful for the facile characterization of MOF materials during adsorption and especially, desorption. Further, the development of a Raman spectroscopic-based method of determining binary adsorption isotherms was initiated. It was discovered that a stronger base functionality will need to be added to MOF linkers in order to enhance CO{sub 2} selectivity over other gases via a chemisorption mechanism. A concentrated effort was expended on being able to accurately predict CO{sub 2} selectivities and on the calculation of predicted MOF surface area values from first principles. A method of modeling hydrolysis on MOF materials that correlates with experimental data was developed and refined. Complimentary experimental data were recorded via utilization of a combinatorial chemistry heat treatment unit and high-throughput X-ray diffractometer. The three main Deliverables for the project, namely (a) a MOF for pre-combustion (e.g., IGCC) CO{sub 2} capture, (b) a MOF for post-combustion (flue gas) CO{sub 2} capture, and (c) an assessment of commercial potential for a MOF in the IGCC application, were completed. The key properties for MOFs to work in this application - high CO{sub 2} capacity, good adsorption/desorption rates, high adsorption selectivity for CO{sub 2} over other gases such as methane and nitrogen, high stability to contaminants, namely moisture, and easy regenerability, were all addressed during this program. As predicted at the start of the program, MOFs have high potential for CO{sub 2} capture in the IGCC and flue gas applications.

  18. Tuning metal–carboxylate coordination in crystalline metal–organic frameworks through surfactant media

    SciTech Connect (OSTI)

    Gao, Junkuo [School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Ye, Kaiqi [School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore); State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012 (China); He, Mi [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 (Singapore); Xiong, Wei-Wei; Cao, Wenfang; Lee, Zhi Yi [School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Wang, Yue [State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012 (China); Wu, Tom [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 (Singapore); Huo, Fengwei [School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Liu, Xiaogang [Department of Chemistry, National University of Singapore, Singapore 117543 (Singapore); Institute of Materials Research Engineering, Agency for Science, Technology and Research, Singapore 117602 (Singapore); Zhang, Qichun, E-mail: qczhang@ntu.edu.sg [School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2013-10-15

    Although it has been widely demonstrated that surfactants can efficiently control the size, shape and surface properties of micro/nanocrystals of metal–organic frameworks (MOFs) due to the strong interactions between surfactants and crystal facets of MOFs, the use of surfactants as reaction media to grow MOF single crystals is unprecedented. In addition, compared with ionic liquids, surfactants are much cheaper and can have multifunctional properties such as acidic, basic, neutral, cationic, anionic, or even block. These factors strongly motivate us to develop a new synthetic strategy: growing crystalline MOFs in surfactants. In this report, eight new two-dimensional (2D) or three-dimensional (3D) MOFs have been successfully synthesized in an industrially-abundant and environmentally-friendly surfactant: polyethylene glycol-200 (PEG-200). Eight different coordination modes of carboxylates, ranging from monodentate ?{sup 1} mode to tetra-donor coordination µ{sub 3}-?{sup 1}:?{sup 2}:?{sup 1} mode, have been founded in our research. The magnetic properties of Co-based MOFs were investigated and MOF NTU-Z6b showed a phase transition with a Curie temperature (T{sub c}) at 5 K. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties. - Graphical abstract: Surfactants have been used as reaction media to grow MOF single crystals for the first time. Eight new two-dimensional or three-dimensional MOFs were successfully synthesized in surfactant polyethylene glycol-200 (PEG-200). Coordination modes of carboxylates up to eight were founded. Our strategy of growing crystalline MOFs in surfactant could offer exciting opportunities for preparing novel MOFs with diverse structures and interesting properties. Display Omitted - Highlights: • Surfactant-thermal synthesis of crystalline metal–organic frameworks. • Eight new 2-D or 3-D metal–organic frameworks. • Eight different metal–carboxylate coordination modes.

  19. High Charge Mobility in a Tetrathiafulvalene-Based Microporous Metal–Organic Framework

    E-Print Network [OSTI]

    Narayan, Tarun Chandru

    The tetratopic ligand tetrathiafulvalene-tetrabenzoate (H[subscript 4]TTFTB) is used to synthesize Zn[subscript 2](TTFTB), a new metal–organic framework that contains columnar stacks of tetrathiafulvalene and benzoate-lined ...

  20. Tetratopic phenyl compounds, related metal-organic framework materials and post-assembly elaboration

    DOE Patents [OSTI]

    Farha, Omar K.; Hupp, Joseph T.

    2012-09-11

    Disclosed are tetratopic carboxylic acid phenyl for use in metal-organic framework compounds. These compounds are useful in catalysis, gas storage, sensing, biological imaging, drug delivery and gas adsorption separation.

  1. Tetratopic phenyl compounds, related metal-organic framework materials and post-assembly elaboration

    DOE Patents [OSTI]

    Farha, Omar K; Hupp, Joseph T

    2013-06-25

    Disclosed are tetratopic carboxylic acid phenyl for use in metal-organic framework compounds. These compounds are useful in catalysis, gas storage, sensing, biological imaging, drug delivery and gas adsorption separation.

  2. Rapidly assessing the activation conditions and porosity of metal-organic frameworks using thermogravimetric analysis

    SciTech Connect (OSTI)

    McDonald, TM; Bloch, ED; Long, JR

    2015-01-01

    A methodology utilizing a thermogravimetric analyzer to monitor propane uptake following incremental increases of the temperature is demonstrated as a means of rapidly identifying porous materials and determining the optimum activation conditions of metal-organic frameworks.

  3. Industrially challenging separations via adsorption in metal-organic frameworks : a computational exploration 

    E-Print Network [OSTI]

    Lennox, Matthew James

    2015-06-29

    In recent years, metal-organic frameworks (MOFs) have been identified as promising adsorbents in a number of industrially relevant, yet challenging, separations, including the removal of propane from propane/propylene ...

  4. High-Throughput Methodology for Discovery of Metal-Organic Frameworks...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    High-Throughput Methodology for Discovery of Metal-Organic Frameworks with a High Binding Energy (New Joint UC-BerkeleySymyx DoDDLA Project) (presentation) High-Throughput...

  5. 3D Metal-Organic Frameworks Based on Elongated Tetracarboxylate Building Blocks for Hydrogen Storage

    E-Print Network [OSTI]

    Li, Jing

    3D Metal-Organic Frameworks Based on Elongated Tetracarboxylate Building Blocks for Hydrogen Storage Liqing Ma, Jeong Yong Lee, Jing Li, and Wenbin Lin*, Department of Chemistry, CB#3290, Uni. The porosity and hydrogen uptake of the frameworks were determined by gas adsorption experiments. A wide range

  6. Synthesis and Characterization of Films and Membranes of Metal-Organic Framework (MOF) for Gas Separation Applications 

    E-Print Network [OSTI]

    Shah, Miral Naresh 1987-

    2012-12-12

    Metal-Organic Frameworks (MOFs) are nanoporous framework materials with tunable pore size and functionality, and hence attractive for gas separation membrane applications. Zeolitic Imidazolate Frameworks (ZIFs), a subclass of MOFs, are known...

  7. Highly efficient separation of carbon dioxide by a metal-organic framework replete with

    E-Print Network [OSTI]

    Yaghi, Omar M.

    media. carbon dioxide capture dynamic adsorption reticular chemistry Selective removal of CO2 fromHighly efficient separation of carbon dioxide by a metal-organic framework replete with open metal capture of CO2, which is essential for natural gas purifi- cation and CO2 sequestration, has been reported

  8. Multirate delivery of multiple therapeutic agents from metal-organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    McKinlay, Alistair C.; Allan, Phoebe K.; Renouf, Catherine L.; Duncan, Morven J.; Wheatley, Paul S.; Warrender, Stewart J.; Dawson, Daniel; Ashbrook, Sharon E.; Gil, Barbara; Marszalek, Bartosz; et al

    2014-12-01

    The highly porous nature of metal-organic frameworks (MOFs) offers great potential for the delivery of therapeutic agents. Here, we show that highly porous metal-organic frameworks can be used to deliver multiple therapeutic agents—a biologically active gas, an antibiotic drug molecule, and an active metal ion—simultaneously but at different rates. The possibilities offered by delivery of multiple agents with different mechanisms of action and, in particular, variable timescales may allow new therapy approaches. Here, we show that the loaded MOFs are highly active against various strains of bacteria.

  9. Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal?Organic Frameworks

    SciTech Connect (OSTI)

    Morris, William; Volosskiy, Boris; Demir, Selcuk; Gándara, Felipe; McGrier, Psaras L.; Furukawa, Hiroyasu; Cascio, Duilio; Stoddart, J. Fraser; Yaghi, Omar M. (UCLA); (NWU)

    2012-10-24

    Three new metal-organic frameworks [MOF-525, Zr{sub 6}O{sub 4}(OH){sub 4}(TCPP-H{sub 2}){sub 3}; MOF-535, Zr{sub 6}O{sub 4}(OH){sub 4}(XF){sub 3}; MOF-545, Zr{sub 6}O{sub 8}(H{sub 2}O){sub 8}(TCPP-H{sub 2}){sub 2}, where porphyrin H{sub 4}-TCPP-H{sub 2} = (C{sub 48}H{sub 24}O{sub 8}N{sub 4}) and cruciform H{sub 4}-XF = (C{sub 42}O{sub 8}H{sub 22})] based on two new topologies, ftw and csq, have been synthesized and structurally characterized. MOF-525 and -535 are composed of Zr{sub 6}O{sub 4}(OH){sub 4} cuboctahedral units linked by either porphyrin (MOF-525) or cruciform (MOF-535). Another zirconium-containing unit, Zr{sub 6}O{sub 8}(H{sub 2}O){sub 8}, is linked by porphyrin to give the MOF-545 structure. The structure of MOF-525 was obtained by analysis of powder X-ray diffraction data. The structures of MOF-535 and -545 were resolved from synchrotron single-crystal data. MOF-525, -535, and -545 have Brunauer-Emmett-Teller surface areas of 2620, 1120, and 2260 m{sup 2}/g, respectively. In addition to their large surface areas, both porphyrin-containing MOFs are exceptionally chemically stable, maintaining their structures under aqueous and organic conditions. MOF-525 and -545 were metalated with iron(III) and copper(II) to yield the metalated analogues without losing their high surface area and chemical stability.

  10. Research Update: A hafnium-based metal-organic framework as a catalyst for regioselective ring-opening of epoxides with a mild hydride source

    E-Print Network [OSTI]

    of hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover J. Chem. Phys. 131

  11. New Design and Synthetic Strategies of Metal-Organic Frameworks 

    E-Print Network [OSTI]

    Wei, Zhangwen

    2014-04-18

    groups.102 In addition to normal UMCs, spillover mainly based on platinum and palladium has been studied, which will break the H-H bonding to form single atoms attached to the framework.103 In addition, introducing different neutral functional groups...

  12. MetalOrganic Frameworks Hot Paper DOI: 10.1002/anie.201404265

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    of their various potential applica- tions such as hydrogen storage,[1] carbon dioxide capture,[2] gas separation,[3Metal­Organic Frameworks Hot Paper DOI: 10.1002/anie.201404265 Hydrogen Storage in a Potassium) for hydrogen storage, SNU-200 incorporating a 18-crown-6 ether moiety as a specific binding site for selected

  13. Enhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification

    E-Print Network [OSTI]

    are a strong motivation to reduce CO2 emissions from industrial processes. Burning of fossil fuel to generate electricity is a major source of CO2 in the atmosphere, but the capture and sequestration of CO2 from flue gasEnhancement of CO2/N2 selectivity in a metal-organic framework by cavity modification Youn-Sang Bae

  14. Computational Study of Propylene and Propane Binding in Metal-Organic Frameworks Containing Highly Exposed Cu+

    E-Print Network [OSTI]

    Computational Study of Propylene and Propane Binding in Metal- Organic Frameworks Containing Highly than propane, suggesting their utility in adsorption separations. The nature of the propylene challenging problems in the field of separations is the separation of propane/propylene mixtures. Propylene

  15. A nanotubular metal-organic framework with permanent porosity : structure analysis and gas sorption studies.

    SciTech Connect (OSTI)

    Ma, S.; Simmons, J. M.; Li, J. R.; Yuan, D.; Weng, W.; Liu, D. J.; Zhou, H. C.; Chemical Sciences and Engineering Division; Texas A&M Univ.; NIST

    2009-01-01

    A nanotubular metal-organic framework, PCN-19, was constructed based on a micro3-oxo-trinickel basic carboxylate secondary building unit (SBU) and the 9,10-anthracenedicarboxylate ligand; its permanent porosity was confirmed by N2 adsorption isotherms, and its H2 storage performances were evaluated under both low and high pressures at 77 K.

  16. Hydrogen Storage in New Metal-Organic Frameworks David J. Tranchemontagne,

    E-Print Network [OSTI]

    Yaghi, Omar M.

    Hydrogen Storage in New Metal-Organic Frameworks David J. Tranchemontagne, Kyo Sung Park, Hiroyasu show that smaller pores and polarized linkers in MOFs are indeed advantageous for hydrogen storage has been given to utilization of cleaner energy sources, such as methane and hydrogen.1 The storage

  17. Carborane-Based Metal-Organic Framework with High Methane and Hydrogen Storage Capacities

    E-Print Network [OSTI]

    Carborane-Based Metal-Organic Framework with High Methane and Hydrogen Storage Capacities Robert DSTP/v. The volumetric hydrogen storage capacity at 55 bar and 77 K is 49 g/L. These properties are comparable to those of current record holders in the area of methane and hydrogen storage. This initial example lays

  18. Theoretical Limits of Hydrogen Storage in Metal-Organic Frameworks: Opportunities and Trade-Offs

    E-Print Network [OSTI]

    Cafarella, Michael J.

    Theoretical Limits of Hydrogen Storage in Metal-Organic Frameworks: Opportunities and Trade predict the hydrogen storage properties of these compounds. Approximately 20 000 candidate compounds were excess H2 uptake and surface area, we predict the theoretical total hydrogen storage capacity

  19. Letters to Analytical Chemistry Metal-Organic Framework Thin Film for Enhanced

    E-Print Network [OSTI]

    Letters to Analytical Chemistry Metal-Organic Framework Thin Film for Enhanced Localized Surface of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208 Despite its high refractive to large biological analytes. Sensing of smaller molecules is a compelling target for this technique

  20. Stepwise Synthesis of Robust Metal-Organic Frameworks via Postsynthetic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesis and Oxidation of Metal Nodes in a

  1. Ligand Design for Novel Metal-Organic Polyhedra and Metal-Organic Frameworks for Alternative Energy Applications 

    E-Print Network [OSTI]

    Kuppler, Ryan John

    2011-10-21

    The primary goal of this research concerns the synthesis of organic ligands in an effort to create metal-organic porous materials for the storage of gas molecules for alternative energy applications as well as other ...

  2. Separation of polar compounds using a flexible metal-organic framework

    SciTech Connect (OSTI)

    Motkuri, Radha K.; Thallapally, Praveen K.; Annapureddy, Harsha V.; Dang, Liem X.; Krishna, Rajamani; Nune, Satish K.; Fernandez, Carlos A.; Liu, Jian; McGrail, B. Peter

    2015-01-01

    A flexible metal-organic framework constructed from a flexible linker is shown to possess the capability of separating mixtures of polar compounds by exploiting the differences in the saturation capacities of the constituents. The separation possibilities with the flexible MOF include mixtures of propanol isomers, and various azeotropes. Transient breakthrough simulations show that these sorption-based separations are in favor of the component with higher saturation capacity.

  3. Porous Metal-Organic Frameworks for Energy Storage Applications: Design, Synthesis and Mechanism Studies 

    E-Print Network [OSTI]

    Liu, Yangyang

    2014-05-05

    CsF Cesium Fluoride DEF N,N-Diethylformamide DMA N,N-Dimethylacetylamide DME 1,2-dimethoxyethane DMF N,N-Dimethylformamide DMSO Dimethyl Sulfoxide DOE Department of Energy FT-IR Fourier Transform-Infrared Spectroscopy G Guest molecule IAST... Ideal Adsorbed Solution Theory IUPAC International Union of Pure and Applied Chemistry LNG Liquefied Natural Gas vii MeOH Methanol MIL Materials from Institut Lavoisier MOF Metal-Organic Framework NG Natural Gas NMR Nuclear Magnetic Resonance...

  4. Zeolite-like metal–organic frameworks (ZMOFs): Design, synthesis, and properties

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Eddaoudi, Mohamed; Sava, Dorina F.; Eubank, Jarrod F.; Adil, Karim; Guillerm, Vincent

    2015-10-24

    This study highlights various design and synthesis approaches toward the construction of ZMOFs, which are metal–organic frameworks (MOFs) with topologies and, in some cases, features akin to traditional inorganic zeolites. The interest in this unique subset of MOFs is correlated with their exceptional characteristics arising from the periodic pore systems and distinctive cage-like cavities, in conjunction with modular intra- and/or extra-framework components, which ultimately allow for tailoring of the pore size, pore shape, and properties towards specific applications.

  5. CO2 induced phase transitions in diamine-appended metal–organic frameworks

    SciTech Connect (OSTI)

    Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison L.; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; Smit, Berend

    2015-01-01

    Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal–organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. Herein we demonstrate via quantum chemical calculations that the amines should not be considered firmly anchored to the framework and we explore the mechanism for CO2 adsorption. An ammonium carbamate species is formed via the insertion of CO2 into the M–Namine bonds. Furthermore, we translate the quantum chemical results into isotherms using a coarse grained Monte Carlo simulation technique and show that this adsorption mechanism can explain the characteristic step observed in the experimental isotherm while a previously proposed mechanism cannot. Furthermore, metal analogues have been explored and the CO2 binding energies show a strong metal dependence corresponding to the M–Namine bond strength. We show that this difference can be exploited to tune the pressure at which the step in the isotherm occurs. Additionally, the mmen–Ni2(dobpdc) framework shows Langmuir like behavior, and our simulations show how this can be explained by competitive adsorption between the new model and a previously proposed model.

  6. CO2 induced phase transitions in diamine-appended metal–organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison L.; Lee, Kyuho; Planas, Nora; Neaton, Jeffrey B.; Gagliardi, Laura; Smit, Berend

    2015-06-17

    Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal–organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. Herein we demonstrate via quantum chemical calculations that the amines should not be considered firmly anchored to the framework and we explore the mechanism for CO2 adsorption. An ammonium carbamate species is formed viamore »the insertion of CO2 into the M–Namine bonds. Furthermore, we translate the quantum chemical results into isotherms using a coarse grained Monte Carlo simulation technique and show that this adsorption mechanism can explain the characteristic step observed in the experimental isotherm while a previously proposed mechanism cannot. Furthermore, metal analogues have been explored and the CO2 binding energies show a strong metal dependence corresponding to the M–Namine bond strength. We show that this difference can be exploited to tune the pressure at which the step in the isotherm occurs. Additionally, the mmen–Ni2(dobpdc) framework shows Langmuir like behavior, and our simulations show how this can be explained by competitive adsorption between the new model and a previously proposed model.« less

  7. Turn-on fluorescence in tetraphenylethylene-based metal-organic frameworks: An alternative to aggregation-induced emission

    E-Print Network [OSTI]

    Shustova, Natalia B.

    Coordinative immobilization of functionalized tetraphenylethylene within rigid porous metal–organic frameworks (MOFs) turns on fluorescence in the typically non-emissive tetraphenylethylene core. The matrix coordination-induced ...

  8. Pendant Functional Groups in Metal-Organic Frameworks - Effects on Crystal Structure, Stability, and Gas Sorption Properties 

    E-Print Network [OSTI]

    Makal, Trevor Arnold

    2013-03-14

    The primary goal of this research concerns the synthesis and characterization of metal-organic frameworks (MOFs) grafted with pendant alkyl substituents to enhance stability and gas sorption properties for use in clean-energy related technologies...

  9. Metal-organic and zeolite imidazolate frameworks (MOFs and ZIFs) for highly selective separations

    SciTech Connect (OSTI)

    Omar M. Yaghi

    2012-09-17

    Metal-organic and zeolite imidazolate frameworks (MOFs and ZIFs) have been investigated for the realization as separation media with high selectivity. These structures are held together with strong bonds, making them architecturally, chemically, and thermally stable. Therefore, employing well designed building units, it is possible to discover promising materials for gas and vapor separation. This grant was focused on the study of MOFs and ZIFs with these specific objectives: (i) to develop a strategy for producing MOFs and ZIFs that combine high surface areas with active sites for their use in gas adsorption and separation of small organic compounds, (ii) to introduce active sites in the framework by a post-synthetic modification and metalation of MOFs and ZIFs, and (iii) to design and synthesize MOFs with extremely high surface areas and large pore volumes to accommodate large amounts of guest molecules. By the systematic study, this effort demonstrated how to introduce active functional groups in the frameworks, and this is also the origin of a new strategy, which is termed isoreticular functionalization and metalation. However, a large pore volume is still a prerequisite feature. One of the solutions to overcome this challenge is an isoreticular expansion of a MOF�������¢����������������s structure. With triangular organic linker and square building units, we demonstrated that MOF-399 has a unit cell volume 17 times larger than that of the first reported material isoreticular to it, and it has the highest porosity (94%) and lowest density (0.126 g cm-3) of any MOF reported to date. MOFs are not just low density materials; the guest-free form of MOF-210 demonstrates an ultrahigh porosity, whose BET surface area was estimated to be 6240 m2 g-1 by N2 adsorption measurements.

  10. Metal-Organic Frameworks for Removal of Xe and Kr from Nuclear Fuel Reprocessing Plants

    SciTech Connect (OSTI)

    Liu, Jian; Thallapally, Praveen K.; Strachan, Denis M.

    2012-08-07

    Removal of Xenon (Xe) and Krypton (Kr) from in parts per million (ppm) levels were demonstrated for the first time using two well known metal-organic frameworks (MOFs), HKUST-1 and Ni/DOBDC. Results of an activated carbon were also included for comparison. Ni/DOBDC has higher Xe/Kr selectivities than those of the activated carbon. Moreover, results show that the Ni/DOBDC and HKUST-1 can selectively adsorb Xe and Kr from air even at 1000 ppm concentration. This shows a promising future for MOFs in a radioactive nuclides separation from spent fuel.

  11. Sandia Energy - Sandia Metal-Organic Framework LDRD Research Published in

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power AdministrationRobust, High-Throughput AnalysisSinkhole Officials TurnScience Metal-Organic Framework

  12. Lithium inclusion in indium metal-organic frameworks showing increased surface area and hydrogen adsorption

    SciTech Connect (OSTI)

    Bosch, Mathieu; Zhang, Muwei; Feng, Dawei; Yuan, Shuai; Wang, Xuan [Department of Chemistry, Texas A and M University, College Station, Texas 77842 (United States); Chen, Ying-Pin [Department of Materials Science and Engineering, Texas A and M University, College Station, Texas 77842 (United States); Zhou, Hong-Cai, E-mail: zhou@mail.chem.tamu.edu [Department of Chemistry, Texas A and M University, College Station, Texas 77842 (United States); Department of Materials Science and Engineering, Texas A and M University, College Station, Texas 77842 (United States)

    2014-12-01

    Investigation of counterion exchange in two anionic In-Metal-Organic Frameworks (In-MOFs) showed that partial replacement of disordered ammonium cations was achieved through the pre-synthetic addition of LiOH to the reaction mixture. This resulted in a surface area increase of over 1600% in (Li [In(1,3 ? BDC){sub 2}]){sub n} and enhancement of the H{sub 2} uptake of approximately 275% at 80?000 Pa at 77 K. This method resulted in frameworks with permanent lithium content after repeated solvent exchange as confirmed by inductively coupled plasma mass spectrometry. Lithium counterion replacement appears to increase porosity after activation through replacement of bulkier, softer counterions and demonstrates tuning of pore size and properties in MOFs.

  13. Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework

    SciTech Connect (OSTI)

    Cantu Cantu, David; McGrail, B. Peter; Glezakou, Vassiliki Alexandra

    2014-11-25

    Based on density functional theory calculations and simulation, a detailed mechanism is presented on the formation of the secondary building unit (SBU) of MIL-101, a chromium terephthalate metal-organic framework (MOF). SBU formation is key to MOF nucleation, the rate-limiting step in the formation process of many MOFs. A series of reactions that lead to the formation of the SBU of MIL-101 is proposed in this work. Initial rate-limiting reactions form the metal cluster with three chromium (III) atoms linked to a central bridging oxygen. Terephthalate linkers play a key role as chromium (III) atoms are joined to linker carboxylate groups prior to the placement of the central bridging oxygen. Multiple linker addition reactions, which follow in different paths due to structural isomers, are limited by the removal of water molecules in the first chromium coordination shell. The least energy path is identified were all linkers on one face of the metal center plane are added first. A simple kinetic model based on transition state theory shows the rate of secondary building unit formation similar to the rate metal-organic framework nucleation. The authors are thankful to Dr. R. Rousseau for a critical reading of the manuscript. This research would not have been possible without the support of the Office of Fossil Energy, U.S. Department of Energy. This research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and the PNNL Institutional Computing (PIC) program located at Pacific Northwest National Laboratory.

  14. Separation of C2 Hydrocarbons by Porous Materials: Metal Organic Frameworks as Platform

    SciTech Connect (OSTI)

    Banerjee, Debasis; Liu, Jun; Thallapally, Praveen K.

    2014-12-22

    The effective separation of small hydrocarbon molecules (C1 – C4) is an important process for petroleum industry, determining the end price of many essential commodities in our daily lives. Current technologies for separation of these molecules rely on energy intensive fractional distillation processes at cryogenic temperature, which is particularly difficult because of their similar volatility. In retrospect, adsorptive separation using solid state adsorbents might be a cost effective alternative. Several types of solid state adsorbents (e.g. zeolite molecular sieves) were tested for separation of small hydrocarbon molecules as a function of pressure, temperature or vacuum. Among different types of plausible adsorbents, metal organic frameworks (MOFs), a class of porous, crystalline, inorganic-organic hybrid materials, is particularly promising. In this brief comment article, we discuss the separation properties of different types of solid state adsorbents, with a particular emphasis on MOF based adsorbents for separation of C2 hydrocarbon molecules.

  15. Molecular mechanism of hydrocarbons binding to the metal–organic framework

    SciTech Connect (OSTI)

    Sun, Xiuquan; Wick, Collin D.; Thallapally, Praveen K.; McGrail, B. Peter; Dang, Liem X.

    2011-01-07

    The adsorption and diffusivity of methane, ethane, n-butane, n-hexane and cyclohexane in a metal organic framework (MOF) with the organic linker tetrakis[4-(carboxyphenyl)oxamethyl]methane, the metal salt, Zn2+, and organic pillar, 4,4’-bipyridin was studied using molecular dynamics simulations. For the n-alkanes, the longer the chain, the lower the free energy of adsorption, which was attributed to a greater number of contacts between the alkane and MOF. Cyclohexane had a slightly higher adsorption free energy than n-hexane. Furthermore, for cyclo- and n-hexane, there were no significant differences in adsorption free energies between systems with low to moderate loadings. The diffusivity of the n-alkanes was found to strongly depend on chain length with slower diffusion for longer chains. Cyclohexane had no effective diffusion, suggesting that the selectivity the MOF has towards n-hexane over cyclohexane is the result of kinetics instead of energetics. This work was supported by the U.S. Department of Energy's (DOE) Office of Basic Energy Sciences, Chemical Sciences program. The Pacific Northwest National Laboratory is operated by Battelle for DOE.

  16. Anion Binding in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A; Bryantsev, Vyacheslav S.; Hay, Benjamin P.

    2006-01-01

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups has been synthesized and structurally analyzed by single-crystal X-ray diffraction to evaluate the efficacy of anion coordination by urea within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea{hor_ellipsis}urea self-association is decreased by strengthening the intramolecular CH{hor_ellipsis}O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N'-bis(m-pyridyl)urea (BPU) and N,N'-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded tapes compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO{sub 4}){sub 2}, ZnSO{sub 4}, Cu(NO{sub 3}){sub 2}, Cu(CF{sub 3}SO{sub 3}){sub 2}, AgNO{sub 3}, and AgSO{sub 3}CH{sub 3}. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion coordination by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate.

  17. Charge Transfer Induced Molecular Hole Doping into Thin Film of Metal-Organic-Frameworks

    E-Print Network [OSTI]

    Lee, Deok Yeon; Shrestha, Nabeen K; Boukhvalov, Danil W; Lee, Joong Kee; Han, Sung-Hwan

    2015-01-01

    Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study of MOF thin films that require electron transport or conductivity in combination with the everlasting porosity is highly desirable. In the present work, thin films of Co3(NDC)3DMF4 MOFs with improved electronic conductivity are synthesized using layer-by-layer and doctor blade coating techniques followed by iodine doping. The as-prepared and doped films are characterized using FE-SEM, EDX, UV/Visible spectroscopy, XPS, current-voltage measurement, photoluminescence spectroscopy, cyclic voltammetry, and incident photon to current efficiency measurements. In addition, the electronic and semiconductor property of the MOF films are characterized using Hall Effect measurement, which reveals that in contrast to the insulator behavior of the as-prepared MOFs, the iodine doped MOFs ...

  18. System and method for generating and/or screening potential metal-organic frameworks

    DOE Patents [OSTI]

    Wilmer, Christopher E; Leaf, Michael; Snurr, Randall Q; Farha, Omar K; Hupp, Joseph T

    2015-04-21

    A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.

  19. System and method for generating and/or screening potential metal-organic frameworks

    DOE Patents [OSTI]

    Wilmer, Christopher E; Leaf, Michael; Snurr, Randall Q; Farha, Omar K; Hupp, Joseph T

    2014-12-02

    A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties of the potential MOFs are evaluated using computational simulations. A range of material properties (surface area, pore volume, pore size distribution, powder x-ray diffraction pattern, methane adsorption capability, and the like) can be estimated, and in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view of MOF structures. In addition to identifying structure-property relationships, this systematic approach to identify the MOFs of interest is used to identify one or more MOFs that may be useful for high pressure methane storage.

  20. Thermodynamics of the Oxygen Evolution Electrocatalysis in Metal-Organic Frameworks

    E-Print Network [OSTI]

    Musho, Terence; Wu, Nianqiang

    2015-01-01

    Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to predict the thermodynamic energy barriers of the oxygen evolution reaction (OER) for three MOF functionalizations. A Zr-MIL-125 MOF design was selected for this study that incorporates three linker designs, a 1,4-benzenedicarboxylate (BDC), BDC functionalized with an amino group (BDC+NH2), and BDC functionalized with nitro group (BDC+NO2). The study found several key differences between homogeneous planar catalyst thermodynamics and MOF based thermodynamics, the most significant being the non-unique or heterogeneity of reaction sites. Additionally, the funcationalization of the MOF was found to significantly influence the hydroperoxyl binding energy, which proves to be the largest hurdle for both oxide and MOF based catalyst. Both of these findings provide evidance that many ...

  1. Collaborative Triple Framework Interpenetration and Immobilization of Open Metal Sites within a Microporous Mixed Metal-Organic Framework for Highly Selective Gas Adsorption

    SciTech Connect (OSTI)

    Zhang, Zhangjing [University of Texas at San Antonio (UTSA); Xiang, Sheng-Chang [University of Texas at San Antonio (UTSA); Hong, Kunlun [ORNL; Das, Madhab [University of Texas at San Antonio (UTSA); Arman, Hadi [University of Texas at San Antonio (UTSA); Garcia, Maya [University of Texas, Pan American, Edinburg, TX; Mondal, Jalal [University of Texas, Pan American, Edinburg, TX; Chen, Banglin [University of Texas at San Antonio (UTSA)

    2012-01-01

    A three-dimensional triply interpenetrated mixed metal-organic framework, Zn{sub 2}(BBA){sub 2}(CuPyen) {center_dot} G{sub x} (M'MOF-20; BBA = biphenyl-4,4'-dicarboxylate; G = guest solvent molecules), of primitive cubic net was obtained through the solvothermal reaction of Zn(NO{sub 3}){sub 2}, biphenyl-4,4'-dicarboxylic acid, and the salen precursor Cu(PyenH{sub 2})(NO{sub 3}){sub 2} by a metallo-ligand approach. The triple framework interpenetration has stabilized the framework in which the activated M'MOF-20a displays type-I N{sub 2} gas sorption behavior with a Langmuir surface area of 62 m{sup 2} g{sup -1}. The narrow pores of about 3.9 {angstrom} and the open metal sites on the pore surfaces within M'MOF-20a collaboratively induce its highly selective C{sub 2}H{sub 2}/CH{sub 4} and CO{sub 2}/CH{sub 4} gas separation at ambient temperature.

  2. A highly stable zirconium-based metal-organic framework material with high surface area and gas storage capacities

    E-Print Network [OSTI]

    Gutov, Oleksii V.; Bury, Wojciech; Gomez-Gualdron, Diego A.; Krungleviciute, Vaiva; Fairen-Jimenez, David; Sarjeant, Amy A.; Snurr, Randall Q.; Hupp, Joseph T.; Yildirim, Taner; Farha, Omar K.

    2014-08-14

    : 10.1002/chem.201xxxxxx ? Metal-organic frameworks A highly stable zirconium-based metal-organic framework material with high surface area and gas storage capacities Oleksii V. Gutov,†[a] Wojciech Bury,†[a,b] Diego A. Gomez-Gualdron,[c] Vaiva... these parameters is crucial for constructing materials with high-capacity gas uptake, as well as stability. However, most known MOFs are not sufficiently stable to allow their application for gas storage in the presence of water or acid.10 To overcome...

  3. Sulfation of metal-organic framework: Opportunities for acid catalysis and proton conductivity

    SciTech Connect (OSTI)

    Goesten, M.G.; Stavitski, E.; Juan-Alcaniz, J.; Ramos-Fernandez, E.V.; Sai Sankar Gupta, K.B.; van Bekkum, H.; Gascon, J. and Kapteijn, F.

    2011-05-24

    A new post-functionalization method for metal-organic frameworks (MOFs) has been developed to introduce acidity for catalysis. Upon treatment with a mixture of triflic anhydride and sulfuric acid, chemically stable MOF structures MIL-101(Cr) and MIL-53(Al) can be sulfated, resulting in a Broensted sulfoxy acid group attached to up to 50% of the aromatic terephthalate linkers of the structure. The sulfated samples have been extensively characterized by solid-state NMR, XANES, and FTIR spectroscopy. The functionalized acidic frameworks show catalytic activity similar to that of acidic polymers like Nafion{reg_sign} display in the esterification of n-butanol with acetic acid (TOF {approx} 1 min{sup -1} {at} 343 K). Water adsorbs strongly up to 4 molecules per sulfoxy acid group, and an additional 2 molecules are taken up at lower temperatures in the 1-D pore channels of S-MIL-53(Al). The high water content and Broensted acidity provide the structure S-MIL-53(Al) a high proton conductivity up to moderate temperatures.

  4. Interpenetrating metal-organic frameworks formed by self-assembly of tetrahedral and octahedral building blocks

    SciTech Connect (OSTI)

    Lu Yongming; Lan Yaqian; Xu Yanhong; Su Zhongmin; Li Shunli; Zang Hongying; Xu Guangjuan

    2009-11-15

    To investigate the relationship between topological types and molecular building blocks (MBBs), we have designed and synthesized a series of three-dimensional (3D) interpenetrating metal-organic frameworks based on different polygons or polyhedra under hydrothermal conditions, namely [Cd(bpib){sub 0.5}(L{sup 1})] (1), [Cd(bpib){sub 0.5}(L{sup 2})].H{sub 2}O (2), [Cd(bpib){sub 0.5}(L{sup 3})] (3) and [Cd(bib){sub 0.5}(L{sup 1})] (4), where bpib=1,4-bis(2-(pyridin-2-yl)-1H-imidazol-1-yl)butane, bib=1,4-bis(1H-imidazol-1-yl)butane, H{sub 2}L{sup 1}=4-(4-carboxybenzyloxy)benzoic acid, H{sub 2}L{sup 2}=4,4'-(ethane-1,2-diylbis(oxy))dibenzoic acid and H{sub 2}L{sup 3}=4,4'-(1,4-phenylenebis(methylene))bis(oxy)dibenzoic acid, respectively. Their structures have been determined by single crystal X-ray diffraction analyses and further characterized by elemental analyses, IR spectra, and thermogravimetric (TG) analyses. Compounds 1-3 display alpha-Po topological nets with different degrees of interpenetration based on the similar octahedral [Cd{sub 2}(-COO){sub 4}] building blocks. Compound 4 is a six-fold interpenetrating diamondoid net based on tetrahedral MBBs. By careful inspection of these structures, we find that various carboxylic ligands and N-donor ligands with different coordination modes and conformations, and metal centers with different geometries are important for the formation of the different MBBs. It is believed that different topological types lie on different MBBs with various polygons or polyhedra. Such as four- and six-connected topologies are formed by tetrahedral and octahedral building blocks. In addition, with the increase of carboxylic ligands' length, the degrees of interpenetration have been changed in the alpha-Po topological nets. And the luminescent properties of these compounds have been investigated in detail. - Graphical abstract: A series of three-dimensional interpenetrating metal-organic frameworks based on different polygons or polyhedra has been synthesized. The crystal structures and topological analysis of these compounds, along with a systematic investigation of the relationship between topological types and molecular building blocks, will be discussed.

  5. Anion Coordination in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav; Hay, Benjamin P.

    2005-12-15

    A series of metal-organic frameworks (MOFs) functionalized with urea hydrogen-bonding groups have been designed, synthesized, and structurally analyzed by single crystal X-ray diffraction to evaluate the efficacy of anion binding within the structural constraints of the MOFs. We found that urea-based functionalities may be used for anion binding within metal-organic frameworks when the tendency for urea???urea self-association is decreased by strengthening the intramolelcular CH???O hydrogen bonding of N-phenyl substituents to the carbonyl oxygen atom. Theoretical calculations indicate that N,N?-bis(m-pyridyl)urea (BPU) and N,N?-bis(m-cyanophenyl)urea (BCPU) should have enhanced hydrogen-bonding donor abilities toward anions and decreased tendencies to self-associate into hydrogen-bonded chains compared to other disubstituted ureas. Accordingly, BPU and BCPU were incorporated in MOFs as linkers through coordination of various Zn, Cu, and Ag transition metal salts, including Zn(ClO4)2, ZnSO4, Cu(NO3)2, Cu(CF3SO3)2, AgNO3 and AgSO3CH3. Structural analysis by single-crystal X-ray diffraction showed that these linkers are versatile anion binders, capable of chelate hydrogen bonding to all of the oxoanions explored. Anion binding by the urea functionalities was found to successfully compete with urea self-association in all cases except for that of charge-diffuse perchlorate. This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy, under contract number DE-AC05-00OR22725 with Oak Ridge National Laboratory (managed by UT-Battelle, LLC), and performed at Oak Ridge National laboratory and Pacific Northwest National Laboratory (managed by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830). This research was performed in part using the Molecular Science Computing Facility (MSCF) in the William R. Wiley Environmental Molecular Sciences laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research located at the Pacific Northwest National Laboratory.

  6. Crystal engineering, structure–function relationships, and the future of metal–organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Allendorf, Mark D.; Stavila, Vitalie

    2014-10-15

    Metal-Organic Frameworks (MOFs) are a rapidly expanding class of hybrid organic-inorganic materials that can be rationally designed and assembled through crystal engineering. The explosion of interest in this subclass of coordination polymers results from their outstanding properties and myriad possible applications that include traditional uses of microporous materials, such as gas storage, separations, and catalysis, to new realms in biomedicine, electronic devices, and and information storage. The objective of this Highlight article is to provide the reader with a sense of where the field stands after roughly fifteen years of research. Remarkable progress has been made, but the barriers tomore »practical and commercial advances are also illuminated. We discuss the basic elements of MOF assembly and present a conceptual hierarchy of structural elements that assists in understanding how unique properties in these materials can be achieved. Structure-function relationships are then discussed; several are now well understood as a result of the focused efforts of many research groups over the past decade. Prospects for practical applications of MOFs in membranes, catalysis, biomedicine, and as active components in electronic and photonic devices are also discussed. Finally, we list key challenges that, in our view, must be addressed for these materials to realize their full potential in the marketplace.« less

  7. Design and Synthesis of Novel Porous Metal-Organic Frameworks (MOFs) Toward High Hydrogen Storage Capacity

    SciTech Connect (OSTI)

    Mohamed, Eddaoudi; Zaworotko, Michael; Space, Brian; Eckert, Juergen

    2013-05-08

    Statement of Objectives: 1. Synthesize viable porous MOFs for high H2 storage at ambient conditions to be assessed by measuring H2 uptake. 2. Develop a better understanding of the operative interactions of the sorbed H2 with the organic and inorganic constituents of the sorbent MOF by means of inelastic neutron scattering (INS, to characterize the H2-MOF interactions) and computational studies (to interpret the data and predict novel materials suitable for high H2 uptake at moderate temperatures and relatively low pressures). 3. Synergistically combine the outcomes of objectives 1 and 2 to construct a made-to-order inexpensive MOF that is suitable for super H2 storage and meets the DOE targets - 6% H2 per weight (2kWh/kg) by 2010 and 9% H2 per weight (3kWh/kg) by 2015. The ongoing research is a collaborative experimental and computational effort focused on assessing H2 storage and interactions with pre-selected metal-organic frameworks (MOFs) and zeolite-like MOFs (ZMOFs), with the eventual goal of synthesizing made-to-order high H2 storage materials to achieve the DOE targets for mobile applications. We proposed in this funded research to increase the amount of H2 uptake, as well as tune the interactions (i.e. isosteric heats of adsorption), by targeting readily tunable MOFs:

  8. Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

    SciTech Connect (OSTI)

    Furukawa, H; Gandara, F; Zhang, YB; Jiang, JC; Queen, WL; Hudson, MR; Yaghi, OM

    2014-03-19

    Water adsorption in porous materials is important for many applications such as dehumidification, thermal batteries, and delivery of drinking water in remote areas. In this study, we have identified three criteria for achieving high performing porous materials for water adsorption. These criteria deal with condensation pressure of water in the pores, uptake capacity, and recyclability and water stability of the material. In search of an excellently performing porous material, we have studied and compared the water adsorption properties of 23 materials, 20 of which are metal organic frameworks (MOFs). Among the MOFs are 10 zirconium(IV) MOFs with a subset of these, MOF-801-SC (single crystal form), -802, -805, -806, -808, -812, and -841 reported for the first time. MOF-801-P (microcrystalline powder form) was reported earlier and studied here for its water adsorption properties. MOF-812 was only made and structurally characterized but not examined for water adsorption because it is a byproduct of MOF-841 synthesis. All the new zirconium MOFs are made from the Zr6O4(OH)(4)(-CO2)(n) secondary building units (n = 6, 8, 10, or 12) and variously shaped carboxyl organic linkers to make extended porous frameworks. The permanent porosity of all 23 materials was confirmed and their water adsorption measured to reveal that MOF-801-P and MOF-841 are the highest performers based on the three criteria stated above; they are water stable, do not lose capacity after five adsorption/desorption cycles, and are easily regenerated at room temperature. An X-ray single-crystal study and a powder neutron diffraction study reveal the position of the water adsorption sites in MOF-801 and highlight the importance of the intermolecular interaction between adsorbed water molecules within the pores.

  9. Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis

    E-Print Network [OSTI]

    Hamad, Said; Aziz, Alex G; Ruiz-Salvador, A Rabdel; Calero, Sofia; Grau-Crespo, Ricardo

    2015-01-01

    Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through phenyl-carboxyl ligands and AlOH species, in order to assess their suitability for the photocatalysis of fuel production reactions using sunlight.

  10. Creating a Discovery Platform for Confined-Space Chemistry and Materials: Metal-Organic Frameworks.

    SciTech Connect (OSTI)

    Allendorf, Mark D.; Greathouse, Jeffery A. [Sandia National Laboratories, Albuquerque, NM; Simmons, Blake

    2008-09-01

    Metal organic frameworks (MOF) are a recently discovered class of nanoporous, defect-free crystalline materials that enable rational design and exploration of porous materials at the molecular level. MOFs have tunable monolithic pore sizes and cavity environments due to their crystalline nature, yielding properties exceeding those of most other porous materials. These include: the lowest known density (91% free space); highest surface area; tunable photoluminescence; selective molecular adsorption; and methane sorption rivaling gas cylinders. These properties are achieved by coupling inorganic metal complexes such as ZnO4 with tunable organic ligands that serve as struts, allowing facile manipulation of pore size and surface area through reactant selection. MOFs thus provide a discovery platform for generating both new understanding of chemistry in confined spaces and novel sensors and devices based on their unique properties. At the outset of this project in FY06, virtually nothing was known about how to couple MOFs to substrates and the science of MOF properties and how to tune them was in its infancy. An integrated approach was needed to establish the required knowledge base for nanoscale design and develop methodologies integrate MOFs with other materials. This report summarizes the key accomplishments of this project, which include creation of a new class of radiation detection materials based on MOFs, luminescent MOFs for chemical detection, use of MOFs as templates to create nanoparticles of hydrogen storage materials, MOF coatings for stress-based chemical detection using microcantilevers, and %22flexible%22 force fields that account for structural changes in MOFs that occur upon molecular adsorption/desorption. Eight journal articles, twenty presentations at scientific conferences, and two patent applications resulted from the work. The project created a basis for continuing development of MOFs for many Sandia applications and succeeded in securing %242.75 M in funding from outside agencies to continue the research. 3

  11. Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations

    E-Print Network [OSTI]

    Nair, Sankar

    CH4/CO2 mixtures with low cost are required. Membranes offer a powerful general approachComputational identification of a metal organic framework for high selectivity membrane-based CO2 for CO2/CH4 mixtures could revolutionize this industrially important separation. We predict using

  12. Unique gas and hydrocarbon adsorption in a highly porous metal-organic framework made of extended aliphatic ligandsw

    E-Print Network [OSTI]

    Li, Jing

    Unique gas and hydrocarbon adsorption in a highly porous metal-organic framework made of extended as an Advance Article on the web 15th October 2008 DOI: 10.1039/b814498b High and unique gas and hydrocarbon the corresponding carboxylates). Due to the aliphatic nature of these ligands, the gas and hydrocarbon adsorption

  13. Improving the mechanical stability of zirconium-based metal-organic frameworks by incorporation of acidic modulators

    E-Print Network [OSTI]

    Van de Voorde, Ben; Stassen, Ivo; Bueken, Bart; Vermoortele, Frederik; De Vos, Dirk; Ameloot, Rob; Tan, Jin-Chong; Bennett, Thomas D.

    2014-12-01

    processing conditions. Introduction Metal-organic frameworks (MOFs) are microporous materials incorporating both organic and inorganic moieties connected in 20 a three-dimensional crystal lattice.1 Extensive research has been performed on the synthesis... to other MOFs and play a key role in synthesizing structures which are 25 capable of withstanding the mechanical processing necessary for their use in industrial applications. Experimental Materials selection and synthesis The four isoreticular...

  14. Composite Membranes for CO2 Capture: High Performance Metal Organic Frameworks/Polymer Composite Membranes for Carbon Dioxide Capture

    SciTech Connect (OSTI)

    2010-07-01

    IMPACCT Project: A team of six faculty members at Georgia Tech are developing an enhanced membrane by fitting metal organic frameworks, compounds that show great promise for improved carbon capture, into hollow fiber membranes. This new material would be highly efficient at removing CO2 from the flue gas produced at coal-fired power plants. The team is analyzing thousands of metal organic frameworks to identify those that are most suitable for carbon capture based both on their ability to allow coal exhaust to pass easily through them and their ability to select CO2 from that exhaust for capture and storage. The most suitable frameworks would be inserted into the walls of the hollow fiber membranes, making the technology readily scalable due to their high surface area. This composite membrane would be highly stable, withstanding the harsh gas environment found in coal exhaust.

  15. Carborane-Based Metal-Organic Framework with High Methane and Hydrogen Storage Capacities

    SciTech Connect (OSTI)

    Kennedy, RD; Krungleviciute, V; Clingerman, DJ; Mondloch, JE; Peng, Y; Wilmer, CE; Sarjeant, AA; Snurr, RQ; Hupp, JT; Yildirim, T; Farha, OK; Mirkin, CA

    2013-09-10

    A Cu-carborane-based metal organic framework (MOF), NU-135, which contains a quasi-spherical para-carborane moiety, has been synthesized and characterized. NU-135 exhibits a pore volume of 1.02 cm(3)/g and a gravimetric BET surface area of ca. 2600 m(2)/g, and thus represents the first highly porous carborane-based MOF. As a consequence of the, unique geometry of the carborane unit, NU-135 has a very high volumetric BET surface area of ca. 1900 m(2)/cm(3). CH4, CO2, and H-2 adsorption isotherms were measured over a broad range of pressures and temperatures and are in good agreement with computational predictions. The methane storage capacity of NU-135 at 35 bar and 298 K is ca. 187 v(STP)/v. At 298 K, the pressure required to achieve a methane storage density comparable to that of a compressed natural gas (CNG) tank pressurized to 212 bar, which is a typical storage pressure, is only 65 bar. The methane working capacity (5-65 bar) is 170 v(STP)/v. The volumetric hydrogen storage capacity at 55 bar and 77 K is 49 g/L. These properties are comparable to those of current record holders in the area of methane and hydrogen storage. This initial example lays the groundwork for carborane-based materials with high surface areas.

  16. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage

    SciTech Connect (OSTI)

    Borah, B; Zhang, HD; Snurr, RQ

    2015-03-03

    Diffusion of methane, ethane, propane and n-butane was studied within the micropores of several metal organic frameworks (MOFs) of varying topologies, including the MOFs PCN-14, NU-125, NU-1100 and DUT-49. Diffusion coefficients of the pure components, as well as methane/ethane, methane/ propane and methane/butane binary mixtures, were calculated using molecular dynamics simulations to understand the effect of the longer alkanes on uptake of natural gas in MOB. The calculated self diffusion coefficients of all four components are on the order of 10(-8) m(2)/s. The diffusion coefficients of the pure components decrease as a function of chain length in all of the MOFs studied and show different behaviour as a function of loading in different MOB. The self-diffusivities follow the trend DPCN-14 < DNU-125 approximate to DNU-1100 < DDUT-49, which is exactly the reverse order of the densities of the MOFs: PCN-14 > NU-125 approximate to NU-1100 > DUT-49. By comparing the diffusion of pure methane and methane mixtures vvith the higher alkancs, it is observed that the diffusivity of methane is unaffected by the presence of the higher alkanes in the MOFs considered, indicating that the diffusion path of methane is not blocked by the higher alkanes present in natural gas. (C) 2014 Elsevier Ltd. All rights reserved.

  17. Lewis Acid-Base Interactions between Polysulfides and Metal Organic Framework in Lithium Sulfur Batteries

    SciTech Connect (OSTI)

    Zheng, Jianming; Tian, Jian; Wu, Dangxin; Gu, Meng; Xu, Wu; Wang, Chong M.; Gao, Fei; Engelhard, Mark H.; Zhang, Jiguang; Liu, Jun; Xiao, Jie

    2014-04-04

    Lithium-sulfur (Li-S) battery is one of the most promising energy storage systems because of its high specific capacity of 1675 mAh g-1 based on sulfur. However, the rapid capacity degradation, mainly caused by polysulfide dissolution, remains a significant challenge prior to practical applications. Here, we report a novel Ni-based metal organic framework (Ni-MOF), Ni6(BTB)4(BP)3 (BTB = benzene-1,3,5-tribenzoate and BP = 4,4?-bipridyl), that can remarkably immobilize polysulfides within the cathode structure through physical and chemical interactions at the molecular level. The capacity retention achieves up to 89% after 100 cycles at 0.1 C. The interwoven mesopores (~2.8 nm) and micropores (~1.4 nm) of Ni-MOF firstly provide an ideal matrix to confine polysulfides. Additionally, the strong interactions between Lewis acidic Ni(II) center and the polysulfides base significantly slow down the migration of soluble polysulfides out of the pores, which leads to the excellent cycling performance of Ni-MOF/S composite.

  18. Stress-induced chemical detection using flexible metal-organic frameworks.

    SciTech Connect (OSTI)

    Allendorf, Mark D.; Hesketh, Peter J. (Georgia Institute of Technology, Atlanta, GA); Gall, Kenneth A. (Georgia Institute of Technology, Atlanta, GA); Choudhury, A. (Georgia Institute of Technology, Atlanta, GA); Pikarsky, J. (Georgia Institute of Technology, Atlanta, GA); Andruszkiewicz, Leanne (Georgia Institute of Technology, Atlanta, GA); Houk, Ronald J. T.; Talin, Albert Alec (National Institute of Standards & Technology, Gaithersburg, MD)

    2009-09-01

    In this work we demonstrate the concept of stress-induced chemical detection using metal-organic frameworks (MOFs) by integrating a thin film of the MOF HKUST-1 with a microcantilever surface. The results show that the energy of molecular adsorption, which causes slight distortions in the MOF crystal structure, can be efficiently converted to mechanical energy to create a highly responsive, reversible, and selective sensor. This sensor responds to water, methanol, and ethanol vapors, but yields no response to either N{sub 2} or O{sub 2}. The magnitude of the signal, which is measured by a built-in piezoresistor, is correlated with the concentration and can be fitted to a Langmuir isotherm. Furthermore, we show that the hydration state of the MOF layer can be used to impart selectivity to CO{sub 2}. We also report the first use of surface-enhanced Raman spectroscopy to characterize the structure of a MOF film. We conclude that the synthetic versatility of these nanoporous materials holds great promise for creating recognition chemistries to enable selective detection of a wide range of analytes. A force field model is described that successfully predicts changes in MOF properties and the uptake of gases. This model is used to predict adsorption isotherms for a number of representative compounds, including explosives, nerve agents, volatile organic compounds, and polyaromatic hydrocarbons. The results show that, as a result of relatively large heats of adsorption (> 20 kcal mol{sup -1}) in most cases, we expect an onset of adsorption by MOF as low as 10{sup -6} kPa, suggesting the potential to detect compounds such as RDX at levels as low as 10 ppb at atmospheric pressure.

  19. Development and Test Evaluations for Ni-DOBDC Metal Organic Framework (MOF) Engineered Forms

    SciTech Connect (OSTI)

    Troy G. Garn; Mitchell Greenhalgh

    2013-07-01

    A joint effort to prepare engineered forms of a Ni-DOBDC metal organic framework (MOF) was completed with contributions from PNNL, SNL and the INL. Two independent methods were used at INL and SNL to prepare engineered form (EF) sorbents from Ni-DOBDC MOF powder developed and prepared at PNNL. Xe and Kr capacity test evaluations were performed at ambient temperature with the cryostat experimental setup at INL. The initial INL EF MOF test results indicated a Xe capacity of 1.6 mmol/kg sorbent and no Kr capacity. A large loss of surface area also occurred during minimal testing rendering the INL EF MOF unusable. Four capacity tests were completed using the SNL EF MOF at ambient temperature and resulted in Xe capacities of 1.4, 4.2, 5.0 and 3.8 mmol/kg sorbent with no Kr capacity observed in any ambient temperature tests. Two additional capacity tests were performed at 240 K to further evaluate SNL EF MOF performance. Xe capacities of 50.7 and 49.3 mmol/kg of sorbent and Kr capacities of 0.77 and 0.69 mmol/kg of sorbent were obtained, respectively. Following the adsorption evaluations, the SNL EF MOF material had lost about 40 % of the initial mass and 40 % of the initial surface area. In general, the Xe capacity results at ambient temperature for the INL and SNL EF Ni-DOBDC MOF’s were lower than 9.8 mmol Xe/kg sorbent test results reported by INL in FY-12 using PNNL’s inital EF supplied material.

  20. High H2 Storage of Hexagonal Metal-Organic Frameworks from First-Principles-Based Grand Canonical Monte Carlo Simulations

    E-Print Network [OSTI]

    Goddard III, William A.

    High H2 Storage of Hexagonal Metal-Organic Frameworks from First-Principles-Based Grand Canonical IRMOF-2-60, which we calculate to bind 9.7 wt % H2 storage at 77 K and 70 bar, the highest known value even at ambient temperatures. For example, IRMOF-2-96-Li leads to 6.0 wt % H2 storage at 273 K and 100

  1. A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A.; Hay, Benjamin P.

    2005-10-14

    A functional coordination polymer decorated with urea hydrogen-bonding donor groups has been designed for optional binding of sulfate; self-assembly of a tripodal tri-urea linker with Ag2SO4 resulted in the formation of a 1D metal-organic framework that encapsulated SO42- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host.

  2. A coordinatively saturated sulfate encapsulated in a metal-organic framework functionalized with urea hydrogen-bonding groups

    SciTech Connect (OSTI)

    Custelcean, Radu; Moyer, Bruce A; Hay, Benjamin

    2005-01-01

    A functional coordination polymer decorated with urea hydrogen-bonding donor groups has been designed for optimal binding of sulfate; self-assembly of a tripodal tris-urea linker with Ag2SO4 resulted in the formation of a 1D metal - organic framework that encapsulates SO42- anions via twelve complementary hydrogen bonds, which represents the highest coordination number observed for sulfate in a natural or synthetic host.

  3. Tuning the Gate Opening Pressure of Metal Organic Frameworks (MOFs) for the Selective Separation of Hydro-carbons

    E-Print Network [OSTI]

    Nijem, Nour; Canepa, Pieremanuele; Marti, Anne; Balkus,, Kenneth J; Thonhauser, T; Li, Jing; Chabal, Yves J; 10.1021/ja305754f

    2012-01-01

    Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils unexpected hydrocarbon selectivity in a flexible Metal Organic Framework (MOF), based on differences in their gate opening pressure. We show selectivity dependence on both chain length and specific framework-gas interaction. Combining Raman spectroscopy and theoretical van der Waals Density Functional (vdW-DF) calculations, the separation mechanisms governing this unexpected gate opening behavior are revealed.

  4. Experimental Evidence Supported by Simulations of a Very High H{sub 2} Diffusion in Metal Organic Framework Materials

    SciTech Connect (OSTI)

    Salles, F.; Maurin, G.; Jobic, H.; Koza, M. M.; Llewellyn, P. L.; Devic, T.; Serre, C.; Ferey, G.

    2008-06-20

    Quasielastic neutron scattering measurements are combined with molecular dynamics simulations to extract the self-diffusion coefficient of hydrogen in the metal organic frameworks MIL-47(V) and MIL-53(Cr). We find that the diffusivity of hydrogen at low loading is about 2 orders of magnitude higher than in zeolites. Such a high mobility has never been experimentally observed before in any nanoporous materials, although it was predicted in carbon nanotubes. Either 1D or 3D diffusion mechanisms are elucidated depending on the chemical features of the MIL framework.

  5. Carbon Dioxide Removal from Flue Gas Using Microporous Metal Organic Frameworks

    SciTech Connect (OSTI)

    David A Lesch

    2010-06-30

    UOP LLC, a Honeywell Company, in collaboration with Professor Douglas LeVan at Vanderbilt University (VU), Professor Adam Matzger at the University of Michigan (UM), Professor Randall Snurr at Northwestern University (NU), and Professor Stefano Brandani at the University of Edinburgh (UE), supported by Honeywell's Specialty Materials business unit and the Electric Power Research Institute (EPRI), have completed a three-year project to develop novel microporous metal organic frameworks (MOFs) and an associated vacuum-pressure swing adsorption (vPSA) process for the removal of CO{sub 2} from coal-fired power plant flue gas. The project leveraged the team's complementary capabilities: UOP's experience in materials development and manufacturing, adsorption process design and process commercialization; LeVan and Brandani's expertise in high-quality adsorption measurements; Matzger's experience in syntheis of MOFs and the organic components associated with MOFs; Snurr's expertise in molecular and other modeling; Honeywell's expertise in the manufacture of organic chemicals; and, EPRI's knowledge of power-generation technology and markets. The project was successful in that a selective CO{sub 2} adsorbent with good thermal stability and reasonable contaminant tolerance was discovered, and a low cost process for flue gas CO{sub 2} capture process ready to be evaluated further at the pilot scale was proposed. The team made significant progress toward the current DOE post-combustion research targets, as defined in a recent FOA issued by NETL: 90% CO{sub 2} removal with no more than a 35% increase in COE. The team discovered that favorable CO{sub 2} adsorption at more realistic flue gas conditions is dominated by one particular MOF structure type, M/DOBDC, where M designates Zn, Co, Ni, or Mg and DOBDC refers to the form of the organic linker in the resultant MOF structure, dioxybenzenedicarboxylate. The structure of the M/DOBDC MOFs consists of infinite-rod secondary building units bound by DOBDC resulting in 1D hexagonal pores about 11 angstroms in diameter. Surface areas range from 800 to 1500 sq m/g for the different MOFs. Mg/DOBDC outperformed all MOF and zeolite materials evaluated to date, with about 25 wt% CO{sub 2} captured by this MOF at flue gas conditions ({approx}0.13 atm CO{sub 2} pressure, 311K). In simulated flue gas without oxygen, the zero-length (ZLC) system was very useful in quickly simulating the effect of long term exposure to impurities on the MOFs. Detailed adsorption studies on MOF pellets have shown that water does not inhibit CO{sub 2} adsorption for MOFs as much as it does for typical zeolites. Moreover, some MOFs retain a substantial CO{sub 2} capacity even with a modest water loading at room temperature. Molecular modeling was a key activity in three areas of our earlier DOE/NETL-sponsored MOF-based research on CC. First, the team was able to effectively simulate CO{sub 2} and other gas adsorption isotherms for more than 20 MOFs, and the knowledge obtained was used to help predict new MOF structures that should be effective for CO{sub 2} adsorption at low pressure. The team also showed that molecular modeling could be utilized to predict the hydrothermal stability of a given MOF. Finally, the team showed that low moisture level exposure actually enhanced the CO{sub 2} adsorption performance of a particular MOF, HKUST-1.

  6. Immobilizing Highly Catalytically Active Pt Nanoparticles inside the Pores of Metal-Organic Framework: A Double Solvents Approach

    SciTech Connect (OSTI)

    Aijaz, Arshad; Karkamkar, Abhijeet J.; Choi, Young Joon; Tsumori, Nobuko; Ronnebro, Ewa; Autrey, Thomas; Shioyama, Hiroshi; Xu, Qiang

    2012-08-29

    Ultrafine Pt nanoparticles were successfully immobilized inside the pores of a metal-organic framework MIL-101 without deposition of Pt nanoparticles on the external surfaces of framework by using a 'double solvents' method. The resulting Pt@MIL-101 composites with different Pt loadings represent the first highly active MOF-immobilized metal nanocatalysts for catalytic reactions in all three phases: liquid-phase ammonia borane hydrolysis; solid-phase ammonia borane thermal dehy-drogenation and gas-phase CO oxidation. The observed excellent catalytic performances are at-tributed to the small Pt nanoparticles within the pores of MIL-101. 'We are thankful to AIST and METI for financial support. TA & AK are thankful for support from the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. PNNL is operated by Battelle.'

  7. Selective Host-Guest Interaction between Metal Ions and Metal-Organic Frameworks using Dynamic Nuclear Polarization Enhanced Solid-State NMR Spectroscopy

    SciTech Connect (OSTI)

    Guo, Zhiyong; Kobayashi, Takeshi; Wang, Lin-Lin; Goh, Tian Wei; Xiao, Chaoxian; Caporini, Marc A; Rosay, Melanie; Johnson, Duane D; Pruski, Marek; Huang, Wenyu

    2014-10-08

    The host–guest interaction between metal ions (Pt2+ and Cu2+) and a zirconium metal–organic framework (UiO-66-NH2) was explored using dynamic nuclear polarization-enhanced 15N{1H} CPMAS NMR spectroscopy supported by X-ray absorption spectroscopy and density functional calculations. The combined experimental results conclude that each Pt2+ coordinates with two NH2 groups from the MOF and two Cl? from the metal precursor, whereas Cu2+ do not form chemical bonds with the NH2 groups of the MOF framework. Density functional calculations reveal that Pt2+ prefers a square-planar structure with the four ligands and resides in the octahedral cage of the MOF in either cis or trans configurations.

  8. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    palladium functionalized framework (Figure 3.1). The structural integrity of the framework was confirmed by a powder

  9. Highly active non-PGM catalysts prepared from metal organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Barkholtz, Heather M.; Chong, Lina; Kaiser, Zachary B.; Xu, Tao; Liu, Di -Jia

    2015-06-11

    Finding inexpensive alternatives to platinum group metals (PGMs) is essential for reducing the cost of proton exchange membrane fuel cells (PEMFCs). Numerous materials have been investigated as potential replacements of Pt, of which the transition metal and nitrogen-doped carbon composites (TM/Nx/C) prepared from iron doped zeolitic imidazolate frameworks (ZIFs) are among the most active ones in catalyzing the oxygen reduction reaction based on recent studies. In this report, we demonstrate that the catalytic activity of ZIF-based TM/Nx/C composites can be substantially improved through optimization of synthesis and post-treatment processing conditions. Ultimately, oxygen reduction reaction (ORR) electrocatalytic activity must be demonstratedmore »in membrane-electrode assemblies (MEAs) of fuel cells. The process of preparing MEAs using ZIF-based non-PGM electrocatalysts involves many additional factors which may influence the overall catalytic activity at the fuel cell level. Evaluation of parameters such as catalyst loading and perfluorosulfonic acid ionomer to catalyst ratio were optimized. Our overall efforts to optimize both the catalyst and MEA construction process have yielded impressive ORR activity when tested in a fuel cell system.« less

  10. Highly active non-PGM catalysts prepared from metal organic frameworks

    SciTech Connect (OSTI)

    Barkholtz, Heather M.; Chong, Lina; Kaiser, Zachary B.; Xu, Tao; Liu, Di -Jia

    2015-06-11

    Finding inexpensive alternatives to platinum group metals (PGMs) is essential for reducing the cost of proton exchange membrane fuel cells (PEMFCs). Numerous materials have been investigated as potential replacements of Pt, of which the transition metal and nitrogen-doped carbon composites (TM/Nx/C) prepared from iron doped zeolitic imidazolate frameworks (ZIFs) are among the most active ones in catalyzing the oxygen reduction reaction based on recent studies. In this report, we demonstrate that the catalytic activity of ZIF-based TM/Nx/C composites can be substantially improved through optimization of synthesis and post-treatment processing conditions. Ultimately, oxygen reduction reaction (ORR) electrocatalytic activity must be demonstrated in membrane-electrode assemblies (MEAs) of fuel cells. The process of preparing MEAs using ZIF-based non-PGM electrocatalysts involves many additional factors which may influence the overall catalytic activity at the fuel cell level. Evaluation of parameters such as catalyst loading and perfluorosulfonic acid ionomer to catalyst ratio were optimized. Our overall efforts to optimize both the catalyst and MEA construction process have yielded impressive ORR activity when tested in a fuel cell system.

  11. Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement

    SciTech Connect (OSTI)

    Wei, ZW; Gu, ZY; Arvapally, RK; Chen, YP; McDougald, RN; Ivy, JF; Yakovenko, AA; Feng, DW; Omary, MA; Zhou, HC

    2014-06-11

    We demonstrate that rigidifying the structure of fluorescent linkers by structurally constraining them in metal-organic frameworks (MOFs) to control their conformation effectively tunes the fluorescence energy and enhances the quantum yield. Thus, a new tetraphenylethylene-based zirconium MOF exhibits a deep-blue fluorescent emission at 470 nm with a unity quantum yield (99.9 +/- 0.5%) under Ar, representing ca. 3600 cm(-1) blue shift and doubled radiative decay efficiency vs the linker precursor. An anomalous increase in the fluorescence lifetime and relative intensity takes place upon heating the solid MOF from cryogenic to ambient temperatures. The origin of these unusual photoluminescence properties is attributed to twisted linker conformation, intramolecular hindrance, and framework rigidity.

  12. Rigidifying Fluorescent Linkers by Metal–Organic Framework Formation for Fluorescence Blue Shift and Quantum Yield Enhancement

    SciTech Connect (OSTI)

    Wei, Zhangwen; Gu, Zhi-Yuan; Arvapally, Ravi K.; Chen, Ying-Pin; Ivy, Joshua F.; Yakovenko, Andrey A.; Feng, Dawei; Omary, Mohammad A.; Zhou, Hong-Cai

    2014-06-11

    We demonstrate that rigidifying the structure of fluorescent linkers by structurally constraining them in metal–organic frameworks (MOFs) to control their conformation effectively tunes the fluorescence energy and enhances the quantum yield. Thus, a new tetraphenylethylene-based zirconium MOF exhibits a deep-blue fluorescent emission at 470 nm with a unity quantum yield (99.9 ± 0.5%) under Ar, representing ca. 3600 cm?ą blue shift and doubled radiative decay efficiency vs the linker precursor. An anomalous increase in the fluorescence lifetime and relative intensity takes place upon heating the solid MOF from cryogenic to ambient temperatures. The origin of these unusual photoluminescence properties is attributed to twisted linker conformation, intramolecular hindrance, and framework rigidity.

  13. Isoreticular metal-organic frameworks, process for forming the same, and systematic design of pore size and functionality therein, with application for gas storage

    DOE Patents [OSTI]

    Yaghi, Omar M.; Eddaoudi, Mohamed; Li, Hailian; Kim, Jaheon; Rosi, Nathaniel

    2005-08-16

    An isoreticular metal-organic framework (IRMOF) and method for systematically forming the same. The method comprises the steps of dissolving at least one source of metal cations and at least one organic linking compound in a solvent to form a solution; and crystallizing the solution under predetermined conditions to form a predetermined IRMOF. At least one of functionality, dimension, pore size and free volume of the IRMOF is substantially determined by the organic linking compound.

  14. Highly efficient nonprecious metal catalyst prepared with metal–organic framework in a continuous carbon nanofibrous network

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Shui, Jianglan; Chen, Chen; Grabstanowicz, Lauren; Zhao, Dan; Liu, Di -Jia

    2015-08-25

    Fuel cell vehicles, the only all-electric technology with a demonstrated >300 miles per fill travel range, use Pt as the electrode catalyst. The high price of Pt creates a major cost barrier for large-scale implementation of polymer electrolyte membrane fuel cells. Nonprecious metal catalysts (NPMCs) represent attractive low-cost alternatives. However, a significantly lower turnover frequency at the individual catalytic site renders the traditional carbon-supported NPMCs inadequate in reaching the desired performance afforded by Pt. Unconventional catalyst design aiming at maximizing the active site density at much improved mass and charge transports is essential for the next-generation NPMC. We report heremore »a method of preparing highly efficient, nanofibrous NPMC for cathodic oxygen reduction reaction by electrospinning a polymer solution containing ferrous organometallics and zeolitic imidazolate framework followed by thermal activation. The catalyst offers a carbon nanonetwork architecture made of microporous nanofibers decorated by uniformly distributed high-density active sites. In a single-cell test, the membrane electrode containing such a catalyst delivered unprecedented volumetric activities of 3.3 A?cm-3 at 0.9 V or 450 A?cm-3 extrapolated at 0.8 V, representing the highest reported value in the literature. Improved fuel cell durability was also observed.« less

  15. Highly efficient nonprecious metal catalyst prepared with metal–organic framework in a continuous carbon nanofibrous network

    SciTech Connect (OSTI)

    Shui, Jianglan; Chen, Chen; Grabstanowicz, Lauren; Zhao, Dan; Liu, Di -Jia

    2015-08-25

    Fuel cell vehicles, the only all-electric technology with a demonstrated >300 miles per fill travel range, use Pt as the electrode catalyst. The high price of Pt creates a major cost barrier for large-scale implementation of polymer electrolyte membrane fuel cells. Nonprecious metal catalysts (NPMCs) represent attractive low-cost alternatives. However, a significantly lower turnover frequency at the individual catalytic site renders the traditional carbon-supported NPMCs inadequate in reaching the desired performance afforded by Pt. Unconventional catalyst design aiming at maximizing the active site density at much improved mass and charge transports is essential for the next-generation NPMC. We report here a method of preparing highly efficient, nanofibrous NPMC for cathodic oxygen reduction reaction by electrospinning a polymer solution containing ferrous organometallics and zeolitic imidazolate framework followed by thermal activation. The catalyst offers a carbon nanonetwork architecture made of microporous nanofibers decorated by uniformly distributed high-density active sites. In a single-cell test, the membrane electrode containing such a catalyst delivered unprecedented volumetric activities of 3.3 A?cm-3 at 0.9 V or 450 A?cm-3 extrapolated at 0.8 V, representing the highest reported value in the literature. Improved fuel cell durability was also observed.

  16. Isoreticular Series of (3,24)-Connected Metal-Organic Frameworks: Facile Synthesis and High Methane Uptake Properties

    SciTech Connect (OSTI)

    Barin, G; Krungleviciute, V; Gomez-Gualdron, DA; Sarjeant, AA; Snurr, RQ; Hupp, JT; Yildirim, T; Farha, OK

    2014-03-11

    We have successfully used a highly efficient copper-catalyzed "click" reaction for the synthesis of a new series of hexacarboxylic acid linkers with varying sizes for the construction of isoreticular (3,24)-connected metal-organic frameworks (MOFs)-namely, NU-138, NU-139, and NU-140. One of these MOFs, NU-140, exhibits a gravimetric methane uptake of 0.34 g/g at 65 bar and 298 K, corresponding to almost 70% of the DOE target (0.5 g/g), and has a working capacity (deliverable amount between 65 and 5 bar) of 0.29 g/g, which translates into a volumetric working capacity of 170 cc(STP)/cc. These values demonstrate that NU-140 performs well for methane storage purposes, from both a gravimetric and a volumetric point of view. Adsorption of CO2 and H-2 along with simulated isotherms are also reported.

  17. Sulfate Separation by Selective Crystallization of a Urea-Functionalized Metal-Organic Framework

    SciTech Connect (OSTI)

    Custelcean, Radu; Sellin, Vincent; Moyer, Bruce A

    2007-01-01

    Encapsulation of SO{sub 4}{sup 2-} into a Ni coordination framework functionalized with urea anion-binding groups allows selective separation of this strongly hydrophilic anion from a highly competitive aqueous environment.

  18. Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of MBTT Metal-Organic Frameworks

    E-Print Network [OSTI]

    . For high-pressure storage at ambient temperatures, the M3[(M4Cl)3(BTT)8]2 (M-BTT; BTT3- = 1 applications is of paramount importance due to the increasing atmospheric levels of CO2 resulting fromImpact of Metal and Anion Substitutions on the Hydrogen Storage Properties of MBTT Metal

  19. DOI: 10.1002/chem.201103078 Flexible MetalOrganic Framework with Hydrophobic Pores

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    , [Cu4ACHTUNGTRENNUNG(Me3CCOO)8ACHTUNGTRENNUNG(teia)]·7.5PrOH (SNU-80a), were pre- pared by the reaction-crystal X-ray diffraction study of SNU-80a reveals that each teia coordinates four Cu2+ ions of four [Cu2 by PLATON.[11] The theoretical surface area of the framework of SNU-80a is 1440 m2 gŔ1 as estimated

  20. Stimulus CO2 adsorption in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesis and Oxidation of Metal Nodes in

  1. Understanding Trends in CO2 adsorption in Metal-Organic Frameworks with

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite MapGas SeparationsRelevantOpen-Metal

  2. Functional Mesoporous Metal-Organic Frameworks for the Capture of Heavy

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you not find whatGasEnergyfeatureClean Energy(EIA)FrontiersMetal

  3. Aromatizing Olefin Metathesis by Ligand Isolation inside a Metal-Organic Framework

    E-Print Network [OSTI]

    alternative synthetic protocols have emerged: they are (i) postsynthesis modification9 (PSM) and (ii) solvent-assisted linker exchange10 (SALE). PSM refers to chemical modifications of the organic struts in MOFs to either. It is worthy of note that few reports13 describe C-C bond-forming reactions by PSM. By contrast, SALE allows

  4. Oxidative homo-coupling reactions of aryl boronic acids using a porous copper metal-organic framework as a highly efficient heterogeneous catalyst

    DOE Patents [OSTI]

    Yaghi, Omar M.; Czaja, Alexander U.; Wang, Bo; Lu, Zheng

    2015-06-02

    The disclosure provides methods for the use of open metal frameworks to catalyze coupling reactions.

  5. Pore-controlled formation of 0D metal complexes in anionic 3D metal-organic frameworks

    SciTech Connect (OSTI)

    Zhang, MW; Bosch, M; Zhou, HC

    2015-01-01

    The host-guest chemistry between a series of anionic MOFs and their trapped counterions was investigated by single crystal XRD. The PCN-514 series contains crystallographically identifiable metal complexes trapped in the pores, where their formation is controlled by the size and shape of the MOF pores. A change in the structure and pore size of PCN-518 indicates that the existence of guest molecules may reciprocally affect the formation of host MOFs.

  6. Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases

    SciTech Connect (OSTI)

    Wilmer, CE; Farha, OK; Yildirim, T; Eryazici, I; Krungleviciute, V; Sarjeant, AA; Snurr, RQ; Hupp, JT

    2013-04-01

    We have synthesized and characterized a new metal-organic framework (MOF) material, NU-125, that, in the single-crystal limit, achieves a methane storage density at 58 bar (840 psi) and 298 K corresponding to 86% of that obtained with compressed natural gas tanks (CNG) used in vehicles today, when the latter are pressurized to 248 bar (3600 psi). More importantly, the deliverable capacity (58 bar to 5.8 bar) for NU-125 is 67% of the deliverable capacity of a CNG tank that starts at 248 bar. (For crystalline granules or powders, particle packing inefficiencies will yield densities and deliverable capacities lower than 86% and 67% of high-pressure CNG.) This material was synthesized in high yield on a gram-scale in a single-batch synthesis. Methane adsorption isotherms were measured over a wide pressure range (0.1-58 bar) and repeated over twelve cycles on the same sample, which showed no detectable degradation. Adsorption of CO2 and H-2 over a broad range of pressures and temperatures are also reported and agree with our computational findings.

  7. Computational Design of Metal-Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

    SciTech Connect (OSTI)

    Gomez-Gualdron, DA; Gutov, OV; Krungleviciute, V; Borah, B; Mondloch, JE; Hupp, JT; Yildirim, T; Farha, OK; Snurr, RQ

    2014-10-14

    A metal organic framework (MOF) with high volumetric deliverable capacity for methane was synthesized after being identified by computational screening of 204 hypothetical MOF structures featuring (Zr6O4)(OH)(4)(CO2)(n) inorganic building blocks. The predicted MOF (NU-800) has an fcu topology in which zirconium nodes are connected via ditopic 1,4-benzenedipropynoic acid linkers. Based on our computer simulations, alkyne groups adjacent to the inorganic zirconium nodes provide more efficient methane packing around the nodes at high pressures. The high predicted gas uptake properties of this new MOF were confirmed by high-pressure isotherm measurements over a large temperature and pressure range. The measured methane deliverable capacity of NU-800 between 65 and 5.8 bar is 167 cc(STP)/cc (0.215 g/g), the highest among zirconium-based MOFs. High-pressure uptake values of H-2 and CO2 are also among the highest reported. These high gas uptake characteristics, along with the expected highly stable structure of NU-800, make it a promising material for gas storage applications.

  8. Selective CO2 Capture from Flue Gas Using Metal-Organic Frameworks?A Fixed Bed Study

    SciTech Connect (OSTI)

    Liu, Jian; Tian, Jian; Thallapally, Praveen K.; McGrail, B. Peter

    2012-05-03

    It is important to capture carbon dioxide from flue gas which is considered to be the main reason to cause global warming. CO2/N2 separation by novel adsorbents is a promising method to reduce CO2 emission but effect of water and CO2/N2 selectivity is critical to apply the adsorbents into practical applications. A very well known, Metal Organic Framework, NiDOBDC (Ni-MOF-74 or CPO-27-Ni) was synthesized through a solvothermal reaction and the sample (500 to 800 microns) was used in a fixed bed CO2/N2 breakthrough study with and without H2O. The Ni/DOBDC pellet has a high CO2 capacity of 3.74 mol/kg at 0.15 bar and a high CO2/N2 selectivity of 38, which is much higher than those of reported MOFs and zeolites under dry condition. Trace amount of water can impact CO2 adsorption capacity as well as CO2/N2 selectivity for the Ni/DOBDC. However, Ni/DOBDC can retain a significant CO2 capacity and CO2/N2 selectivity at 0.15 bar CO2 with 3% RH water. These results indicate a promising future to use the Ni/DOBDC in CO2 capture from flue gas.

  9. Preparation of metal-triazolate frameworks

    SciTech Connect (OSTI)

    Yaghi, Omar M; Uribe-Romo, Fernando J; Gandara-Barragan, Felipe; Britt, David K

    2014-10-07

    The disclosure provides for novel metal-triazolate frameworks, methods of use thereof, and devices comprising the frameworks thereof.

  10. A thermodynamic tank model for studying the effect of higher hydrocarbons on natural gas storage in metal-organic frameworks

    SciTech Connect (OSTI)

    Zhang, HD; Deria, P; Farha, OK; Hupp, JT; Snurr, RQ

    2015-01-01

    Metal-organic frameworks (MOFs) are promising materials for storing natural gas in vehicular applications. Evaluation of these materials has focused on adsorption of pure methane, although commercial natural gas also contains small amounts of higher hydrocarbons such as ethane and propane, which adsorb more strongly than methane. There is, thus, a possibility that these higher hydrocarbons will accumulate in the MOF after multiple operating (adsorption/desorption) cycles, and reduce the storage capacity. To study the net effect of ethane and propane on the performance of an adsorbed natural gas (ANG) tank, we developed a mathematical model based on thermodynamics and mass balance equations that describes the state of the tank at any instant. The required inputs are the pure-component isotherms, and mixture adsorption data are calculated using the Ideal Adsorbed Solution Theory (IAST). We focused on how the "deliverable energy'' provided by the ANG tank to the engine changed over 200 operating cycles for a sample of 120 MOF structures. We found that, with any MOF, the ANG tank performance monotonically declines during early operating cycles until a "cyclic steady state'' is reached. We determined that the best materials when the fuel is 100% methane are not necessarily the best when the fuel includes ethane and propane. Among the materials tested, some top MOFs are MOF-143 > NU-800 > IRMOF-14 > IRMOF-20 > MIL-100 > NU-125 > IRMOF-1 > NU-111. MOF-143 is predicted to deliver 5.43 MJ L-1 of tank to the engine once the cyclic steady state is reached. The model also provided insights that can assist in future work to discover more promising adsorbent materials for natural gas storage.

  11. A two-fold interpenetrating 3D metal-organic framework material constructed from helical chains linked via 4,4'-H{sub 2}bpz fragments

    SciTech Connect (OSTI)

    Xie Yiming; Zhao Zhenguo; Wu Xiaoyuan; Zhang Qisheng; Chen Lijuan; Wang Fei; Chen Shanci; Lu Canzhong

    2008-12-15

    A 3-connected dia-f-type metal-organic framework compound {l_brace}[Ag(L){sub 3/2}H{sub 2}PO{sub 4}]{r_brace}{sub n} (1) has been synthesized by self-assembly of 4,4'-H{sub 2}bpz (L=4,4'-H{sub 2}bpz=3,3',5,5'-tetramethyl-4,4'-bipyrazole) and Ag{sub 4}P{sub 2}O{sub 7} under hydrothermal conditions. It crystallizes in the tetragonal space group I4{sub 1}/acd with a=21.406(4) A, b=21.406(4) A, c=36.298(8) A, Z=32. X-ray single-crystal diffraction reveals that 1 has a three-dimensional framework with an unprecedented alternate left- and right-handed helices structure, featuring a non-uniform two-fold interpenetrated (4.14{sup 2}) net. Photoluminescent investigation reveals that the title compound displays interesting emissions in a wide region, which shows that the title compound may be a good potential candidate as a photoelectric material. - Graphical abstract: A 3-connected dia-f-type metal-organic framework compound [Ag(4,4'-bpz){sub 3/2}H{sub 2}PO{sub 4}] shows unprecedented alternating left- and right-handed helices structure, featuring a non-uniform two-fold interpenetrated (4.14{sup 2}) net.

  12. A Highly Porous and Robust (3,3,4)-Connected Metal?Organic Framework Assembled with a 90° Bridging-Angle Embedded Octacarboxylate Ligand

    SciTech Connect (OSTI)

    Lu, Weigang; Yuan, Daqiang; Makal, Trevor A.; Li, Jian-Rong; Zhou, Hong-Cai (TAM)

    2012-03-15

    A dicopper(II)-paddle-wheel-based metal-organic framework (PCN-80, see picture) with a rare (3,3,4)-connected topology has been synthesized by using a unique octatopic ligand featuring 90{sup o} bridging-angle dicarboxylate moieties. PCN-80 has Brunauer-Emmett-Teller (BET) and Langmuir surface areas of 3850 and 4150 m{sup 2}g{sup -1}, respectively. It exhibits high gas-uptake capacity for H{sub 2} and large adsorption selectivity of CO{sub 2} over N{sub 2}.

  13. One-pot synthesis of a metal–organic framework as an anode for Li-ion batteries with improved capacity and cycling stability

    SciTech Connect (OSTI)

    Gou, Lei, E-mail: Leigou@chd.edu.cn; Hao, Li-Min; Shi, Yong-Xin; Ma, Shou-Long; Fan, Xiao-Yong; Xu, Lei; Li, Dong-Lin, E-mail: dlli@chd.edu.cn; Wang, Kang

    2014-02-15

    Metal–organic framework is a kind of novel electrode materials for lithium ion batteries. Here, a 3D metal–organic framework Co{sub 2}(OH){sub 2}BDC (BDC=1,4-benzenedicarboxylate) was synthesized for the first time by the reaction of Co{sup 2+} with a bio-inspired renewable organic ligand 1,4-benzenedicarboxylic acid through a solvothermal method. As an anode material for lithium ion batteries, this material exhibited an excellent cyclic stability as well as a large reversible capacity of ca. 650 mA h g{sup ?1} at a current density of 50 mA g{sup ?1} after 100 cycles within the voltage range of 0.02–3.0 V, higher than that of other BDC based anode. - Graphical abstract: The PXRD pattern and the cycleability curves (inset) of Co{sub 2}(OH){sub 2}BDC. Display Omitted - Highlights: • Co{sub 2}(OH){sub 2}BDC was synthesized through a one pot solvothermal process. • The solvent had a great effect on the purity of this material. • This material was used as anode material for lithium ion batteries for the first time. • Co{sub 2}(OH){sub 2}BDC showed improved capacity and cycling stability.

  14. 2D?3D polycatenated and 3D?3D interpenetrated metal–organic frameworks constructed from thiophene-2,5-dicarboxylate and rigid bis(imidazole) ligands

    SciTech Connect (OSTI)

    Erer, Hakan; Ye?ilel, Okan Zafer; Ar?c?, Mürsel; Keskin, Seda; Büyükgüngör, Orhan

    2014-02-15

    Hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks, namely, [Zn(µ-tdc)(H{sub 2}O)(µ-dib)]{sub n} (1), [Cd(µ-tdc)(H{sub 2}O)(µ-dib)]{sub n} (2), and ([Cd{sub 2}(µ{sub 3}-tdc){sub 2}(µ-dimb){sub 2}]·(H{sub 2}O)){sub n}(3). These MOFs were characterized by FT-IR spectroscopy, elemental, thermal (TG, DTA, DTG and DSC), and single-crystal X-ray diffraction analyses. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D?3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. Moreover, these coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. - Graphical abstract: In this study, hydrothermal reactions of rigid 1,4-bis(imidazol-1-yl)benzene (dib) and 1,4-bis(imidazol-1-yl)-2,5-dimethylbenzene (dimb) with deprotonated thiophene-2,5-dicarboxylic acid (H{sub 2}tdc) in the presence of Zn(II) and Cd(II) salts in H{sub 2}O produced three new metal–organic frameworks. Isomorphous complexes 1 and 2 reveal polycatenated 2D+2D?3D framework based on an undulated (4,4)-sql layer. Complex 3 exhibits a new 4-fold interpenetrating 3D framework with the point symbol of 6{sup 6}. Molecular simulations were used to assess the potentials of the complexes for H{sub 2} storage application. These coordination polymers exhibit blue fluorescent emission bands in the solid state at room temperature. Display Omitted - Highlights: • Complexes 1 and 2 display polycatenated 2D+2D?3D framework. • Complex 3 exhibits a new 4-fold interpenetrating 3D framework. • Complex 1 adsorbs the highest amount of H{sub 2} at 100 bar and 298 K. • Complexes display blue fluorescent emission bands.

  15. A Metal-Organic Bilayer Open Framework with a Dynamic Component: Single-Crystal-to-Single-Crystal Transformations

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    ,5 catalysis,6,7 and sensor technology.8,9 Compared with the formation of inorganic porous materials devices. Here we report the synthesis of a bilayer open framework, which retains its framework are useful in design and synthesis of multidimensional networks since they have two fixed vacant coordination

  16. Fe-porphyrin-based metal–organic framework films as high-surface concentration, heterogeneous catalysts for electrochemical reduction of CO2

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Hod, Idan; Sampson, Matthew D.; Deria, Pravas; Kubiak, Clifford P.; Farha, Omar K.; Hupp, Joseph T.

    2015-09-18

    Realization of heterogeneous electrochemical CO2-to-fuel conversion via molecular catalysis under high-flux conditions requires the assembly of large quantities of reactant-accessible catalysts on conductive surfaces. As a proof of principle, we demonstrate that electrophoretic deposition of thin films of an appropriately chosen metal–organic framework (MOF) material is an effective method for immobilizing the needed quantity of catalyst. For electrocatalytic CO2 reduction, we used a material that contains functionalized Fe-porphyrins as catalytically competent, redox-conductive linkers. The approach yields a high effective surface coverage of electrochemically addressable catalytic sites (~1015 sites/cm2). The chemical products of the reduction, obtained with ~100% Faradaic efficiency, aremore »mixtures of CO and H2. The results validate the strategy of using MOF chemistry to obtain porous, electrode-immobilized, networks of molecular catalysts having competency for energy-relevant electrochemical reactions.« less

  17. Preparation of metal-catecholate frameworks

    SciTech Connect (OSTI)

    Yaghi, Omar M.; Gandara-Barragan, Felipe; Lu, Zheng; Wan, Shun

    2014-06-03

    The disclosure provides for metal catecholate frameworks, and methods of use thereof, including gas separation, gas storage, catalysis, tunable conductors, supercapacitors, and sensors.

  18. Adsorption and Diffusion of Hydrogen in a New Metal-Organic Framework Material: [Zn(bdc)(ted)0.5

    E-Print Network [OSTI]

    Li, Jing

    as materials for gas sorption, gas separation and catalysis.1-9 MOFs consist of metal vertices held together of MOFs is important for developing applications involving membrane and pressure swing separa- tions

  19. Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

    SciTech Connect (OSTI)

    Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720 ; Neaton, Jeffrey B.; Head-Gordon, Martin; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

    2014-03-14

    Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}–benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ?CCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Mřller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ?B97X-V, perform with similar accuracy for this system, as do ?B97X and M06-L.

  20. Topological evolution and photoluminescent properties of a series of divalent zinc-based metal–organic frameworks tuned via ancillary ligating spacers

    SciTech Connect (OSTI)

    Lian, Xiao-Min; Zhao, Wen; Zhao, Xiao-Li

    2013-04-15

    The combination of divalent zinc ions, 4-(4-carboxybenzamido)benzoic acid and exo-bidendate bipyridine ligands gave rise to a series of new MOFs: [ZnL(bipy)]·DMF·H{sub 2}O (1), [ZnL(bpe)]·1.5H{sub 2}O (2), [ZnL(bpa)]·4H{sub 2}O (3) and [ZnL(bpp)]·1.75H{sub 2}O (4) (MOF=metal-organic framework, bipy=4,4?-bipyridine, bpe=trans-1,2-bis(4-pyridyl)ethylene, bpa=1,2-bis(4-pyridinyl)ethane, bpp=1,3-bis(4-pyridinyl)propane, H{sub 2}L=4,4?-(carbonylimino)dibenzoic acid). Fine tune over the topology of the MOFs was achieved via systematically varying the geometric length of the second ligating bipyridine ligands. Single-crystal X-ray analysis reveals that complex 1 has a triply interpenetrated three-dimensional (3D) framework with elongated primitive cubic topology, whereas isostructural complexes 2 and 3 each possesses a 6-fold interpenetrated diamondiod 3D framework. Further expansion of the length of the bipyridine ligand to bpp leads to the formation of 4, which features an interesting entangled architecture of 2D?3D parallel polycatenation. In addition, the thermogravimetric analyses and solid-state photoluminescent properties of the selected complexes are investigated. - Graphical abstract: The incorporation of exo-bidendate bipyridine spacers into the Zn–H{sub 2}L system has yielded a series of new MOFs exhibiting topological evolution from 3-fold interpenetration to 6-fold interpenetration and 2D?3D parallel polycatenation. Highlights: ? The effect of the pyridyl-based spacers on the formation of MOFs was explored. ? Fine tune over the topology of the MOFs was achieved. ? An interesting structure of 2D?3D parallel polycatenation is reported.

  1. We report the synthesis of novel boronic acid-containing metal-organic frameworks (MOFs), which was synthesized via solvothermal synthesis of cobalt nitride with 3,5-Dicarboxyphenylboronic acid (3,5-

    E-Print Network [OSTI]

    We report the synthesis of novel boronic acid-containing metal-organic frameworks (MOFs), which was synthesized via solvothermal synthesis of cobalt nitride with 3,5-Dicarboxyphenylboronic acid (3,5- DCPBC to synthesize the boronic acid-containing MOFs. However, the attempts were not successful. The possible reason

  2. Isoreticular metal-organic frameworks, process for forming the same, and systematic design of pore size and functionality therein, with application for gas storage

    DOE Patents [OSTI]

    Yaghi, Omar M.; Eddaoudi, Mohamed; Li, Hailian; Kim, Jaheon; Rosi, Nathaniel

    2007-03-27

    The ability to design and construct solid-state materials with pre-determined structures is a grand challenge in chemistry. An inventive strategy based on reticulating metal ions and organic carboxylate links into extended networks has been advanced to a point that has allowed the design of porous structures in which pore size and functionality can be varied systematically. MOF-5, a prototype of a new class of porous materials and one that is constructed from octahedral Zn--O--C clusters and benzene links, was used to demonstrate that its 3-D porous system can be functionalized with the organic groups, --Br, --NH2, --OC3H7, --OC5H11, --H4C2, and --H4C4, and its pore size expanded with the long molecular struts biphenyl, tetrahydropyrene, pyrene, and terphenyl. The ability to direct the formation of the octahedral clusters in the presence of a desired carboxylate link is an essential feature of this strategy, which resulted in the design of an isoreticular (having the same framework topology) series of sixteen well-defined materials whose crystals have open space representing up to 91.1% of the crystal volume, and homogeneous periodic pores that can be incrementally varied from 3.8 to 28.8 angstroms. Unlike the unpredictable nature of zeolite and other molecular sieve syntheses, the deliberate control exercised at the molecular level in the design of these crystals is expected to have tremendous implications on materials properties and future technologies. Indeed, data indicate that members of this series represent the first monocrystalline mesoporous organic/inorganic frameworks, and exhibit the highest capacity for methane storage (155 cm3/cm3 at 36 atm) and the lowest densities (0.41 to 0.21 g/cm3) attained to date for any crystalline material at room temperature.

  3. Adsorption and Separation of Light Gases on an Amino-Functionalized Metal–Organic Framework: An Adsorption and In Situ XRD Study

    SciTech Connect (OSTI)

    Couck S.; Stavitski E.; Gobehiya, E.; Kirschhock, C.E.A.; Serra-Crespo, P.; Juan-Alcaniz, J.; Martinez Joaristi, A.; Gascon, J.; Kapteijn, F.; Baron, G. V.; Denayer J.F.M.

    2012-02-29

    The NH{sub 2}-MIL-53(Al) metal-organic framework was studied for its use in the separation of CO{sub 2} from CH{sub 4}, H{sub 2}, N{sub 2} C{sub 2}H{sub 6} and C{sub 3}H{sub 8} mixtures. Isotherms of methane, ethane, propane, hydrogen, nitrogen, and CO{sub 2} were measured. The atypical shape of these isotherms is attributed to the breathing properties of the material, in which a transition from a very narrow pore form to a narrow pore form and from a narrow pore form to a large pore form occurs, depending on the total pressure and the nature of the adsorbate, as demonstrated by in-situ XRD patterns measured during adsorption. Apart from CO{sub 2}, all tested gases interacted weakly with the adsorbent. As a result, they are excluded from adsorption in the narrow pore form of the material at low pressure. CO{sub 2} interacted much more strongly and was adsorbed in significant amounts at low pressure. This gives the material excellent properties to separate CO{sub 2} from other gases. The separation of CO{sub 2} from methane, nitrogen, hydrogen, or a combination of these gases has been demonstrated by breakthrough experiments using pellets of NH{sub 2}-MIL-53(Al). The effect of total pressure (1-30 bar), gas composition, temperature (303-403 K) and contact time has been examined. In all cases, CO{sub 2} was selectively adsorbed, whereas methane, nitrogen, and hydrogen nearly did not adsorb at all. Regeneration of the adsorbent by thermal treatment, inert purge gas stripping, and pressure swing has been demonstrated. The NH{sub 2}-MIL-53(Al) pellets retained their selectivity and capacity for more than two years.

  4. Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic Frameworks Previous Next List Ying-Pin Chen, Yangyang Liu, Dahuan Liu, Mathieu Bosch, and Hong-Cai Zhou, J. Am....

  5. Mixed-Matric Membranes for CO2 and H2 Gas Separations Using Metal-Organic Framework and Mesoporus Hybrid Silicas

    SciTech Connect (OSTI)

    Inga Musselman; Kenneth Balkus, Jr.; John Ferraris

    2009-01-07

    In this work, we have investigated the separation performance of polymer-based mixed-matrix membranes containing metal-organic frameworks and mesoporous hybrid silicas. The MOF/Matrimid{reg_sign} and MOP-18/Matrimid{reg_sign} membranes exhibited improved dispersion and mechanical strength that allowed high additive loadings with reduced aggregation, as is the case of the 80 wt% MOP-18/Matrimid{reg_sign} and the 80% (w/w) Cu-MOF/Matrimid{reg_sign} membranes. Membranes with up to 60% (w/w) ZIF-8 content exhibited similar mechanical strength and improved dispersion. The H{sub 2}/CO{sub 2} separation properties of MOF/Matrimid{reg_sign} mixed-matrix membranes was improved by either keeping the selectivity constant and increasing the permeability (MOF-5, Cu-MOF) or by improving both selectivity and permeability (ZIF-8). In the case of MOF-5/Matrimid{reg_sign} mixed-matrix membranes, the H{sub 2}/CO{sub 2} selectivity was kept at 2.6 and the H{sub 2} permeability increased from 24.4 to 53.8 Barrers. For the Cu-MOF/Matrimid{reg_sign} mixed-matrix membranes, the H{sub 2}/CO{sub 2} selectivity was kept at 2.05 and the H{sub 2} permeability increased from 17.1 to 158 Barrers. These two materials introduced porosity and uniform paths that enhanced the gas transport in the membranes. When ZIF-8/Matrimid{reg_sign} mixed-matrix membranes were studied, the H{sub 2}/CO{sub 2} selectivity increased from 2.9 to 4.4 and the permeability of H{sub 2} increased from 26.5 to 35.8 Barrers. The increased H{sub 2}/CO{sub 2} selectivity in ZIF-8/Matrimid{reg_sign} membranes was explained by the sieving effect introduced by the ZIF-8 crystals (pore window 0.34 nm) that restricted the transport of molecules larger than H{sub 2}. Materials with microporous and/or mesoporous cavities like carbon aerogel composites with zeolite A and zeolite Y, and membranes containing mesoporous ZSM-5 showed sieving effects for small molecules (e.g. H{sub 2} and CO{sub 2}), however, the membranes were most selective for CO{sub 2} due to the strong interaction of the zeolites with CO{sub 2}. For example, at 30 wt% ZSM-5 loading, the CO{sub 2}/CH{sub 4} selectivity increased from 34.7 (Matrimid{reg_sign}) to 56.4. The large increase in selectivity was the result of the increase in CO{sub 2} permeability from 7.3 (Matrimid{reg_sign}) to 14.6 Barrers. At 30 wt% ZSM-5 loading, the H{sub 2}/CH{sub 4} separation was also improved from 83.3 (Matrimid{reg_sign}) to 136.7 with an increase in H{sub 2} permeability from 17.5 (Matrimid{reg_sign}) to 35.3 Barrers. The 10% carbon aerogel-zeolite A and -zeolite Y composite/Matrimid{reg_sign} membranes exhibited an increase in the CO{sub 2}/CH{sub 4} separation from 34.7 to 71.5 (zeolite A composite) and to 57.4 (zeolite Y composite); in addition, the membrane exhibited an increase in the CO{sub 2}/N{sub 2} separation from 33.1 to 50 (zeolite A composite) and to 49.4 (zeolite Y composite), indicating that these type of materials have affinity for CO{sub 2}. The inclusion of mesoporosity enhanced the dispersion of the additive allowing loadings of up to 30% (w/w) without the formation of non-selective voids.

  6. Organic metal neutron detector

    DOE Patents [OSTI]

    Butler, M.A.; Ginley, D.S.

    1984-11-21

    A device for detection of neutrons comprises: as an active neutron sensing element, a conductive organic polymer having an electrical conductivity and a cross-section for said neutrons whereby a detectable change in said conductivity is caused by impingement of said neutrons on the conductive organic polymer which is responsive to a property of said polymer which is altered by impingement of said neutrons on the polymer; and means for associating a change in said alterable property with the presence of neutrons at the location of said device.

  7. CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks Previous Next List Vlaisavljevich, Bess; Odoh, Samuel O.; Schnell, Sondre K.; Dzubak, Allison; Lee,...

  8. Nanopore Structure and Sorption Properties of Cu-BTC Metal-Organic

    E-Print Network [OSTI]

    Muzzio, Fernando J.

    Nanopore Structure and Sorption Properties of Cu-BTC Metal-Organic Framework Aleksey Vishnyakov on the copper(II) benzene-1,3,5-tricarboxylate metal-organic framework (Cu-BTC). We constructed a molecular structural model of Cu-BTC. The pore network of Cu-BTC has a simple cubic symmetry. It consists of main

  9. Method of stripping metals from organic solvents

    DOE Patents [OSTI]

    Todd, Terry A. (Aberdeen, ID); Law, Jack D. (Pocatello, ID); Herbst, R. Scott (Idaho Falls, ID); Romanovskiy, Valeriy N. (St. Petersburg, RU); Smirnov, Igor V. (St.-Petersburg, RU); Babain, Vasily A. (St-Petersburg, RU); Esimantovski, Vyatcheslav M. (St-Petersburg, RU)

    2009-02-24

    A new method to strip metals from organic solvents in a manner that allows for the recycle of the stripping agent. The method utilizes carbonate solutions of organic amines with complexants, in low concentrations, to strip metals from organic solvents. The method allows for the distillation and reuse of organic amines. The concentrated metal/complexant fraction from distillation is more amenable to immobilization than solutions resulting from current practice.

  10. Corrosion control of metals by organic coatings

    SciTech Connect (OSTI)

    Ooij, W.J. van; Bierwagen, G.P.; Skerry, B.S.; Mills, D.

    1999-01-01

    The authors present a comprehensive treatment of the entire field of corrosion control of metals, from mechanisms and testing procedures to modification of metal surfaces and interfaces by silanes and plasma techniques. They discuss the new, sophisticated analytical tools, such as Time-of-Flight SIMS and electrochemical impedance spectroscopy, and all materials -- metals, pretreatments, and paint systems. The contents include: (1) Corrosion under organic coatings; (2) Mechanisms of corrosion control by organic coatings; (3) Metal pretreatments; (4) Techniques to study organic coating-metal interfaces; (5) Modification of metal surfaces and interfaces; (6) corrosion testing; (7) Adhesion testing; (8) Paint systems; (9) Conclusions and prospects references.

  11. Crystalline Microporous Metal-Organic Frameworks: Opportunities...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    with an emphasis on their potential utility in controlling dye aggregation, light harvesting, and other photophysical properties will be discussed. bio: Mircea Dinc was...

  12. Porous Materials -Metal-Organic Frameworks

    E-Print Network [OSTI]

    Tsymbal, Evgeny Y.

    the composition, assembly, properties, and reactivity of matter (atoms, molecules, materials) · Chemistry? · Chemists make compounds and materials ­ Synthetic chemistry · Measure properties of materials ­ Analytical domestic resources Renewable (biomass, hydro, wind, solar, and geothermal) Fossil fuels (coal ,natural gas

  13. Postsynthetic modification of metal-organic frameworks

    E-Print Network [OSTI]

    Tanabe, Kristine Kimie

    2011-01-01

    gas storage applications via PSM 4.1 Introduction There hasand Robson proposed the idea of PSM and described how a MOFof postsynthetic modification (PSM) as a method for

  14. Postsynthetic modification of metal-organic frameworks

    E-Print Network [OSTI]

    Tanabe, Kristine Kimie

    2011-01-01

    NMR supernatant comparisons of styrene oxide and TMSN 3 withsupernatant comparisons of styrene oxide and aniline withcyclopentene oxide, styrene oxide, cis- and trans-stilbene

  15. Postsynthetic modification of metal-organic frameworks

    E-Print Network [OSTI]

    Tanabe, Kristine Kimie

    2011-01-01

    4 Developing MOFs for gas storage applications via PSM 4.1applications in gas storage, catalysis, and separation.Developing MOFs for gas storage applications via PSM……………………

  16. Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks Previous Next List Thomas M. McDonald, Jarad A. Mason, Xueqian Kong, Eric D. Bloch, David Gygi, Alessandro...

  17. RISK MANAGEMENT FRAMEWORK: HELPING ORGANIZATIONS IMPLEMENT EFFECTIVE INFORMATION SECURITY PROGRAMS

    E-Print Network [OSTI]

    RISK MANAGEMENT FRAMEWORK: HELPING ORGANIZATIONS IMPLEMENT EFFECTIVE INFORMATION SECURITY PROGRAMS of Standards and Technology The management of risks to information technology (IT) systems is a fundamental component of every organization's information security program. An effective risk management process enables

  18. Lithium-based inorganic-organic framework materials

    E-Print Network [OSTI]

    Yeung, Hamish Hei-Man

    2013-01-01

    This dissertation describes research into lithium-based inorganic-organic frameworks, which has led to an increased understanding of the structural diversity and properties of these materials. The crystal structures of 11 new forms of lithium...

  19. Introduction to Metal-Organic Frameworks Metal-organic frameworks, or MOFs, have emerged as an

    E-Print Network [OSTI]

    Yaghi, Omar M.

    of the hottest topics in MOF research in recent years has been carbon dioxide capture, which is directly related the considerations associated with using MOFs to reduce emissions of carbon dioxide from coal-fired power plants via MOFs developed for hydrogen storage and discuss the difficulties and prospects of using MOFs

  20. Metal-Organic Frameworks Based on Main Group Metals

    E-Print Network [OSTI]

    Zhao, Xiang

    2011-01-01

    outer cage is connected by the btc ligand. To be mentioned,of tritopic ligand such as btc, a (3,4)-connected C 3 N 4use of tritopic ligand such as btc and btb can also lead to

  1. Metal-Organic Frameworks Based on Main Group Metals

    E-Print Network [OSTI]

    Zhao, Xiang

    2011-01-01

    studied for potential applications in gas storage.1-20 Compared to other gas storage materials such as carbonapplications such as gas storage and separation. 2.5

  2. Metal-doped organic gels and method thereof

    DOE Patents [OSTI]

    Satcher, Jr., Joe H. (Patterson, CA); Baumann, Theodore F. (Tracy, CA)

    2007-10-23

    Disclosed herein is a sol-gel polymerization process for synthesizing metal-doped organic gels. The process polymerizes metal salts of hydroxylated benzenes or hydroxylated benzene derivatives with alkyl or aryl aldehydes to form metal-doped, wet, organic gels. The gels can then be dried by supercritical solvent extraction to form metal-doped aerogels or by evaporation to form metal-doped xerogels. The aerogels and xerogels can then be pyrolyzed.

  3. Metal-doped organic gels and method thereof

    DOE Patents [OSTI]

    Satcher, Jr., Joe H.; Baumann, Theodore F.

    2003-09-02

    Disclosed herein is a sol-gel polymerization process for synthesizing metal-doped organic gels. The process polymerizes metal salts of hydroxylated benzenes or hydroxylated benzene derivatives with alkyl or aryl aldehydes to form metal-doped, wet, organic gels. The gels can then be dried by supercritical solvent extraction to form metal-doped aerogels or by evaporation to form metal-doped xerogels. The aerogels and xerogels can then be pyrolyzed.

  4. A Cross-Country Study of Electronic Business Adoption Using the Technology-Organization-Environment Framework

    E-Print Network [OSTI]

    Zhu, Kevin; Kraemer, Kenneth L.; Xu, Sean

    2002-01-01

    Using a Technology- Organization-Environment Framework,"Using the Technology-Organization-Environment FrameworkUSING THE TECHNOLOGY- ORGANIZATION-ENVIRONMENT F R A M E W O

  5. A Multifunctional 3D Ferroelectric and NLO-Active Porous Metal-Organic Zhengang Guo,

    E-Print Network [OSTI]

    Li, Jing

    A Multifunctional 3D Ferroelectric and NLO-Active Porous Metal-Organic Framework Zhengang Guo, Rong, second-order nonlinear optical (NLO) materials have also undergone rapid development owing of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences

  6. Doctoral Defense "Carbon Dioxide Capture on Elastic Layered Metal-Organic

    E-Print Network [OSTI]

    Kamat, Vineet R.

    Doctoral Defense "Carbon Dioxide Capture on Elastic Layered Metal-Organic Framework Adsorbents Professor, Civil & Environmental Engineering The steady rising level of atmospheric carbon dioxide resulting to the economy that is heavily relied on fossil fuels. Although the transition of the existing carbon

  7. Introduction of Functionality, Selection of Topology, and Enhancement of Gas Adsorption in Multivariate Metal-Organic

    E-Print Network [OSTI]

    Yaghi, Omar M.

    in Multivariate Metal-Organic Framework-177 Yue-Biao Zhang, Hiroyasu Furukawa, Nakeun Ko, Weixuan Nie, Hye Jeong National Laboratory, and Kavli Energy NanoSciences Institute, Berkeley, California 94720, United States on the qom topology. This topology violates a long-standing thesis where highly symmetric building units

  8. High Throughput Combinatorial Screening of Biometic Metal-Organic...

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    High Throughput Combinatorial Screening of Biometic Metal-Organic Materials for Military Hydrogen-Storage Materials (New Joint Miami UNREL DoDDLA Project) (presentation) High...

  9. Development of New Biphasic Metal Organic Working Fluids for...

    Open Energy Info (EERE)

    Development of New Biphasic Metal Organic Working Fluids for Subcritical Geothermal Systems Geothermal Lab Call Project Jump to: navigation, search Last modified on July 22, 2011....

  10. Metal-Organic Heat Carrier Nanofluids

    SciTech Connect (OSTI)

    McGrail, B. Peter; Thallapally, Praveen K.; Blanchard, Jeremy; Nune, Satish K.; Jenks, Jeromy WJ; Dang, Liem X.

    2013-09-01

    Nanofluids, dispersions of metal or oxide nanoparticles in a base working fluid, are being intensively studied due to improvements they offer in thermal properties of the working fluid. However, these benefits have been erratically demonstrated and proven impacts on thermal conductivity are modest and well described from long-established effective medium theory. In this paper, we describe a new class of metal-organic heat carrier (MOHC) nanofluid that offers potential for a larger performance boost in thermal vapor-liquid compression cycles. MOHCs are nanophase porous coordination solids designed to reversibly uptake the working fluid molecules in which the MOHCs are suspended. Additional heat can be extracted in a heat exchanger or solar collector from the endothermic enthalpy of desorption, which is then released as the nanofluid transits through a power generating device such as a turboexpander. Calculations for an R123 MOHC nanofluid indicated potential for up to 15% increase in power output. Capillary tube experiments show that liquid-vapor transitions occur without nanoparticle deposition on the tube walls provided entrance Reynolds number exceeds approximately 100.

  11. Investigation of the synthesis, activation, and isosteric heats of CO? adsorption of the isostructural series of metal-organic frameworks M?(BTC)? (M = Cr, Fe, Ni, Cu, Mo, Ru)

    E-Print Network [OSTI]

    Wade, Casey

    The synthesis, activation, and heats of CO? adsorption for the known members of the M?(BTC)? (HKUST-1) isostructural series (M = Cr, Fe, Ni, Zn, Ni, Cu, Mo) were investigated to gain insight into the impact of CO?–metal ...

  12. Photochemical deterioration of the organic/metal contacts in organic optoelectronic devices

    SciTech Connect (OSTI)

    Wang Qi; Williams, Graeme; Aziz, Hany; Tsui Ting

    2012-09-15

    We study the effect of exposure to light on a wide range of organic/metal contacts that are commonly used in organic optoelectronic devices and found that irradiation by light in the visible and UV range results in a gradual deterioration in their electrical properties. This photo-induced contact degradation reduces both charge injection (i.e., from the metal to the organic layer) and charge extraction (i.e., from the organic layer to the metal). X-ray photoelectron spectroscopy (XPS) measurements reveal detectable changes in the interface characteristics after irradiation, indicating that the photo-degradation is chemical in nature. Changes in XPS characteristics after irradiation suggests a possible reduction in bonds associated with organic-metal complexes. Measurements of interfacial adhesion strength using the four-point flexure technique reveal a decrease in organic/metal adhesion in irradiated samples, consistent with a decrease in metal-organic bond density. The results shed the light on a new material degradation mechanism that appears to have a wide presence in organic/metal interfaces in general, and which likely plays a key role in limiting the stability of various organic optoelectronic devices such as organic light emitting devices, organic solar cells, and organic photo-detectors.

  13. Synthesis, Postmodification, Metalation, and Gas Adsorption in Chemically Stable Metal Organic Frameworks and Zeolitic Imidazolate Frameworks.

    E-Print Network [OSTI]

    Morris, William

    2012-01-01

    Tables Table 1) Fractional atomic coordinates for MOF-525GOF (c 2 ) Table 2) Fractional atomic coordinates for ZIF-25C7 N8 N9 Table 3) Fractional atomic coordinates for ZIF-93

  14. Synthesis, Postmodification, Metalation, and Gas Adsorption in Chemically Stable Metal Organic Frameworks and Zeolitic Imidazolate Frameworks.

    E-Print Network [OSTI]

    Morris, William

    2012-01-01

    4 mm (outside diameter) zirconia rotors. The magic angle was4 mm (outside diameter) zirconia rotors. The magic angle was4 mm (outside diameter) zirconia rotors. The magic angle was

  15. Single-Crystal Structure of a Covalent Organic Framework

    SciTech Connect (OSTI)

    Zhang, YB; Su, J; Furukawa, H; Yun, YF; Gandara, F; Duong, A; Zou, XD; Yaghi, OM

    2013-11-06

    The crystal structure of a new covalent organic framework, termed COF-320, is determined by single-crystal 3D electron diffraction using the rotation electron diffraction (RED) method for data collection. The COF crystals are prepared by an imine condensation of tetra-(4-anilyl)methane and 4,4'-biphenyldialdehyde in 1,4-dioxane at 120 degrees C to produce a highly porous 9-fold interwoven diamond net. COF-320 exhibits permanent porosity with a Langmuir surface area of 2400 m(2)/g and a methane total uptake of 15.0 wt % (176 cm(3)/cm(3)) at 25 degrees C and 80 bar. The successful determination of the structure of COF-320 directly from single-crystal samples is an important advance in the development of COF chemistry.

  16. An object-oriented framework to organize genomic data 

    E-Print Network [OSTI]

    Wei, Ning

    2009-05-15

    interface. A genome object-oriented framework (GOOF) was proposed with object-oriented Java technology and is independent of any database system. This framework seamlessly links the database system and web presentation components. The data models of GOOF...

  17. A New Type of Two-Dimensional Metal Coordination Systems: Hydrothermal Synthesis and Properties of the First Oxalate-bpy Mixed-Ligand Framework

    E-Print Network [OSTI]

    Li, Jing

    A New Type of Two-Dimensional Metal Coordination Systems: Hydrothermal Synthesis and Properties, 290 °C; II, 340 °C; III, 350 °C; and IV, 290 °C). Introduction Investigation of novel inorganic-organic hybrid framework assemblies represents one of the most active areas of materials science and chemical

  18. Metal Oxide Thin Films Deposited from Metal Organic Precursors in Supercritical CO2 Solutions

    E-Print Network [OSTI]

    Gougousi, Theodosia

    Metal Oxide Thin Films Deposited from Metal Organic Precursors in Supercritical CO2 Solutions and oxidizing agents are delivered in liquid and supercritical CO2. A cyclic deposition process is presented properties of supercritical CO2 can aid in the delivery of precursors and in the removal of byproducts

  19. Inorganic Metal Oxide/Organic Polymer Nanocomposites And Method Thereof

    DOE Patents [OSTI]

    Gash, Alexander E. (Livermore, CA); Satcher, Joe H. (Patterson, CA); Simpson, Randy (Livermore, CA)

    2004-11-16

    A synthetic method for preparation of hybrid inorganic/organic energetic nanocomposites is disclosed herein. The method employs the use of stable metal in organic salts and organic solvents as well as an organic polymer with good solubility in the solvent system to produce novel nanocomposite energetic materials. In addition, fuel metal powders (particularly those that are oxophilic) can be incorporated into composition. This material has been characterized by thermal methods, energy-filtered transmission electron microscopy (EFTEM), N.sub.2 adsoprtion/desorption methods, and Fourier-Transform (FT-IR) spectroscopy. According to these characterization methods the organic polymer phase fills the nanopores of the material, providing superb mixing of the component phases in the energetic nanocomposite.

  20. Superacidity in Sulfated Metal-Organic Framework-808 Juncong Jiang,,

    E-Print Network [OSTI]

    Yaghi, Omar M.

    -P: Zr6O5(OH)3- (BTC)2(HCOO)5(H2O)2, BTC = 1,3,5-benzenetricarbox- ylate] with aqueous sulfuric acid to generate its sulfated analogue, MOF-808-2.5SO4 [Zr6O5(OH)3(BTC)2- (SO4)2.5(H2O)2.5]. This material has(BTC)2(HCOO)5(H2O)2, BTC = 1,3,5- benzenetricarboxylate] with aqueous sulfuric acid. The resulting

  1. Brnsted Acidity in Metal-Organic Frameworks Juncong Jiang*,

    E-Print Network [OSTI]

    Yaghi, Omar M.

    Resonance (NMR) Methods M 3.6. Diffraction Techniques O 4. Applications O 4.1. Ammonia Capture O 4.2. Proton-25 and energy storage devices.26-28 Given such flexibility in MOF chemistry, it was, indeed, only a matter

  2. Synthesis and Characterization of Porphyrin Containing Metal-Organic Frameworks /

    E-Print Network [OSTI]

    Butler, Derek Prescott

    2013-01-01

    synthetic modifications (PSM) methods, such as by removal ofPost synthetic modification (PSM) of the prefabricated solidthat do not require extensive PSM techniques to activate the

  3. Synthesis and Characterization of Porphyrin Containing Metal-Organic Frameworks /

    E-Print Network [OSTI]

    Butler, Derek Prescott

    2013-01-01

    allowing the catalytic oxidation of alkenes. Salen-2 retainsto carry out catalytic oxidations. While metalloporphyrinssolid tested for catalytic oxidation of substrates. Methods

  4. Reaction Engineering with Metal-Organic Framework Catalysts

    E-Print Network [OSTI]

    Melkonian, Arek

    2013-01-01

    hydrogenation of propylene to propane. There is a spectrumNMR spectra. The area under the propane methyl resonance ismethyl resonance. Since propane has two methyl groups, its

  5. Functionalization of Silicon Nanowire Surfaces with MetalOrganic Frameworks

    E-Print Network [OSTI]

    Cui, Yi

    ­8], gas separation [9, 10], catalysis [11], ion/molecule sensing [12, 13], and drug delivery [14, 15, Stanford University, Stanford, California 94305, USA 3 Advanced Membrane and Porous Materials Center, King surface area and ordered micropores/ mesopores, MOFs have a wide range of applications in gas storage [5

  6. Highly Stable Metal-Organic Frameworks and Their Applications 

    E-Print Network [OSTI]

    Feng, Dawei

    2015-08-12

    polyhedron highlighted in green (c). (d, e) The idealized Zr6(µ3-OH)8 cluster core in PCN-222, where the Zr6 octahedron and (µ3-O)8 cube are drawn in pink and green, respectively. (f) View of the structure of PCN-225 along the b- axis with two types... and stability characterization of PCN-333 and PCN-332. a. Ar sorption isotherms of PCN-333(Fe) and PCN-333(Al); b. Ar sorption isotherms of PCN-332(Fe) and PCN-332(Al); c, d. Stability tests of PCN- 333(Al); e, f . Stability tests of PCN-333(Fe...

  7. Synthesis and Characterization of Porphyrin Containing Metal-Organic Frameworks /

    E-Print Network [OSTI]

    Butler, Derek Prescott

    2013-01-01

    16 1.4 Gas Storage/Their Applications for Gas Storage. 241 st American Chemicalof theses solids on gas storage, 4 gas separation, 4

  8. Metal-Organic Frameworks DOI: 10.1002/anie.201107534

    E-Print Network [OSTI]

    to their modular, tailorable structures, as well as their potential in applications such as gas storage[2

  9. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    of (trim)43, NENU-5, and HKUST-1 were also studied for comparison. Remarkably, as a 3D hydrogen-evolving cathode operating in acidic electrolytes, NENU-500 exhibits the highest...

  10. Applying Metal-Organic Frameworks in heterogeneous Catalyisis | The Ames

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity ofkandz-cm11 OutreachProductswsicloudwsiclouddenDVA N C E D B L O O D SFederal FacilityApplicantOffice ofApplyLaboratory

  11. Synthesis and Characterization of Metal-Organic Framework-74 Containing

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesis andSeparationsRelevant to Clean2, 4, 6, 8,

  12. Understanding Small Molecule Interactions in Metal-Organic Frameworks:

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite MapGas SeparationsRelevant to

  13. Understanding Small-Molecule Interactions in Metal-Organic Frameworks:

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite MapGas SeparationsRelevant

  14. Water Adsorption in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA|UpcomingVisit12/10/15 WIPP Home

  15. Zirconium-Metalloporphyrin PCN-222: Mesoporous Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentatabout Who Works for NIFYucca MountainTechnologies |with

  16. Photochromic Metal-Organic Frameworks: Reversible Control of Singlet

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid youOxygen Generation | Center for Gas SeparationsRelevant to Clean

  17. Piezofluorochromic Metal-Organic Framework: A Microscissor Lift | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  18. Protein Immobilization in Metal-Organic Frameworks by Covalent Binding |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid youOxygen Generation | CenterPressthis siteProspective

  19. Rational design of metal-organic frameworks with anticipated porosities

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid youOxygen Generation |Publications The NREL QueueTechnologies |and

  20. Rigidifying Fluorescent Linkers by Metal-Organic Framework Formation for

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  1. Screening Metal-Organic Frameworks by Analysis of Transient Breakthrough

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment Top Scientific Impact Since its inceptionLaboratoryof

  2. Selective Gas Adsorption in the Flexible Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment Top Scientific Impact Since itsimpact / selectedwith

  3. A Single Crystalline Porphyrinic Titanium Metal-Organic Framework | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of rare Kaonforsupernovae2 Publications6 Smart Energyfor GasA SULI

  4. An Exceptionally Stable, Porphyrinic Zr Metal-Organic Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  5. Construction of Ultrastable Porphyrin Zr Metal-Organic Frameworks through

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of raregovAboutRecoveryplanningCoalSocial media isHomeJournalUpcoming

  6. High Methane Storage Capacity in Aluminum Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeat Pumps Heat Pumps An error occurred. Try| Center for

  7. Highly Potent Bactericidal Activity of Porous Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  8. Highly porous metal-organic framework sustained with 12-connected

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  9. Hydrocarbon Separations in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  10. In silico screening of metal-organic frameworks in separation

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  11. Interpenetration control in metal-organic frameworks for functional

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  12. Introduction of Functionalized Mesopores to Metal-Organic Frameworks via

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  13. Isostructural Metal-Organic Frameworks Assembled from Functionalized

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  14. Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  15. Metal-Organic Frameworks as Biomimetic Catalysts | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  16. Metal-Organic Frameworks for Separations | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  17. Metal-Organic Frameworks with Precisely Designed Interior for Carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  18. Metal-Organic Frameworks with Precisely Designed Interior for Carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  19. Inorganic metal oxide/organic polymer nanocomposites and method thereof

    DOE Patents [OSTI]

    Gash, Alexander E.; Satcher, Joe H.; Simpson, Randy

    2004-03-30

    A synthetic method for preparation of hybrid inorganic/organic energetic nanocomposites is disclosed herein. The method employs the use of stable metal inorganic salts and organic solvents as well as an organic polymer with good solubility in the solvent system to produce novel nanocomposite energetic materials. In addition, fuel metal powders (particularly those that are oxophillic) can be incorporated into composition. This material has been characterized by thermal methods, energy-filtered transmission electron microscopy (EFTEM), N.sub.2 adsoprtion/desorption methods, and Fourier-Transform (FT-IR) spectroscopy. According to these characterization methods the organic polymer phase fills the nanopores of the composite material, providing superb mixing of the component phases in the energetic nanocomposite.

  20. Metal oxide/organic interface investigations for photovoltaic devices

    E-Print Network [OSTI]

    Pachoumi, Olympia

    2014-10-07

    the performance and stability of interfacial charge extraction layers for organic solar cells. Two novel ternary metal oxides, zinc-strontrium- oxide (ZnSrO) and zinc-barium-oxide (ZnBaO), were fabricated and their use as electron extraction layers in inverted...

  1. Use of metal organic fluors for spectral discrimination of neutrons and gammas.

    SciTech Connect (OSTI)

    Allendorf, Mark D.; Doty, F. Patrick; Feng, Patrick L.

    2010-09-01

    A new method for spectral shape discrimination (SSD) of fast neutrons and gamma rays has been investigated. Gammas interfere with neutron detection, making efficient discrimination necessary for practical applications. Pulse shape discrimination (PSD) in liquid organic scintillators is currently the most effective means of gamma rejection. The hazardous liquids, restrictions on volume, and the need for fast timing are drawbacks to traditional PSD scintillators. In this project we investigated harvesting excited triplet states to increase scintillation yield and provide distinct spectral signatures for gammas and neutrons. Our novel approach relies on metal-organic phosphors to convert a portion of the energy normally lost to the scintillation process into useful luminescence with sub-microsecond lifetimes. The approach enables independent control over delayed luminescence wavelength, intensity, and timing for the first time. We demonstrated that organic scintillators, including plastics, nanoporous framework materials, and oil-based liquids can be engineered for both PSD and SSD.

  2. Using metal-organic templates to steer the growth of Fe and Co nanoclusters

    E-Print Network [OSTI]

    Brune, Harald

    Using metal-organic templates to steer the growth of Fe and Co nanoclusters R. Decker,1 U nanostructures are created using two-dimensional metal-organic honeycomb lattices as templates. They consist nucleate clusters at specific sites on top of the metal-organic lattices while leaving their hexagonal

  3. Composites for removing metals and volatile organic compounds and method thereof

    SciTech Connect (OSTI)

    Coronado, Paul R. (Livermore, CA); Coleman, Sabre J. (Oakland, CA); Reynolds, John G. (San Ramon, CA)

    2006-12-12

    Functionalized hydrophobic aerogel/solid support structure composites have been developed to remove metals and organic compounds from aqueous and vapor media. The targeted metals and organics are removed by passing the aqueous or vapor phase through the composite which can be in molded, granular, or powder form. The composites adsorb the metals and the organics leaving a purified aqueous or vapor stream. The species-specific adsorption occurs through specific functionalization of the aerogels tailored towards specific metals and/or organics. After adsorption, the composites can be disposed of or the targeted metals and/or organics can be reclaimed or removed and the composites recycled.

  4. Photonic confinement in laterally structured metal-organic microcavities

    SciTech Connect (OSTI)

    Mischok, Andreas, E-mail: andreas.mischok@iapp.de; Brückner, Robert; Sudzius, Markas; Reinhardt, Christoph; Lyssenko, Vadim G.; Fröb, Hartmut; Leo, Karl [Institut für Angewandte Photophysik, Technische Universität Dresden, George-Bähr-Strasse 1, D-01069 Dresden (Germany)

    2014-08-04

    We investigate the formation of optical modes in organic microcavities with an incorporated perforated silver layer. The metal leads to a formation of Tamm-plasmon-polaritons and thus separates the sample into metal-free or metal-containing areas, supporting different resonances. This mode splitting is exploited to confine photons in elliptic holes and triangular cuts, forming distinctive standing wave patterns showing the strong lateral confinement. A comparison with a Maxwell-Bloch based rate equation model clearly shows the nonlinear transition into the lasing regime. The concentration of the electric field density and inhibition of lateral loss channels in turn decreases the lasing threshold by up to one order of magnitude, to 0.1 nJ. By spectroscopic investigation of such a triangular wedge, we observe the transition from the unperturbed cavity state to a strongly confined complex transversal mode. Such a structured silver layer can be utilized in future for charge carrier injection in an electrically driven organic solid state laser.

  5. A Route to Metal-Organic Frameworks through Framework Templating | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of rare Kaonforsupernovae2 Publications6 Smart Energyfor Gas

  6. Isomerism in Metal-Organic Frameworks: "Framework Isomers" | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeat Pumps Heat PumpsfacilityviaGasforVendors »Ionfor Gas

  7. Embedding metal electrodes in thick active layers for ITO-free plasmonic organic solar cells

    E-Print Network [OSTI]

    Park, Namkyoo

    Embedding metal electrodes in thick active layers for ITO-free plasmonic organic solar cells%) in optical absorption over both a conventional ITO organic solar cell and a conventional plasmonic organic solar cell with top-loaded metallic grating is predicted in the proposed structure. Optimal positioning

  8. Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks for Clean Energy

    E-Print Network [OSTI]

    Yaghi, Omar M.

    Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks efficient systems to capture carbon dioxide. Additionally, we have a long-standing collaboration with BASF, and carbon dioxide isotherm measurements were performed at 1-85 bar and 77-298 K on the evacuated forms

  9. A Metasystem of Framework Model Organisms to Study Emergence of New Host-Microbe Adaptations

    E-Print Network [OSTI]

    Ausubel, Frederick M.

    A Metasystem of Framework Model Organisms to Study Emergence of New Host-Microbe Adaptations Suresh and associated societal rearrangements is new interactions of microbes and potential hosts (especially mammals and plants), providing an opportunity for the rapid emergence of host- microbe adaptation and eventual

  10. Wireless Sensing Framework for Long-Term Measurements of Electric Organ Discharge

    E-Print Network [OSTI]

    Misra, Satyajayant

    Wireless Sensing Framework for Long-Term Measurements of Electric Organ Discharge Michael Harris1, wireless system, electric fish. I. INTRODUCTION Technical advances in computer and wireless network tech Mexico State University, Las Cruces, NM USA 3 Klipsch School of Electrical and Computer Engineering, New

  11. A conceptual framework to understand retailers' logistics1 and transport organization illustrated for groceries' goods2

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    A conceptual framework to understand retailers' logistics1 and transport organization ­ illustrated38 * Corresponding author9 10 11 1 IFSTTAR,12 Production Systems, logistics, Transport Organisation as retailers, through in-house or51 outsourced logistics deliveries to points of sale, have a high share

  12. Role of natural organic matter in governing the bioavailability of toxic metals to american oysters 

    E-Print Network [OSTI]

    Haye, Jennifer Marcelle

    2006-08-16

    Colloidal macromolecular organic matter (COM), which makes up a large portion of the bulk dissolved organic matter (DOM) in marine environments, has the capability to modify the bioavailability of potentially toxic metals ...

  13. Dynamics Displayed by Energetic C60 Bombardment of Metal Overlayers on an Organic Substrate

    E-Print Network [OSTI]

    Zbigniew, Postawa

    in organic light- emitting diodes (OLED).5 However, metal layers have also been applied in developing organic used successfully to depth profile through OLED type devices using large gas cluster ion beams

  14. New metal-organic nanomaterials synthesized by laser irradiation of organic liquids

    SciTech Connect (OSTI)

    Kuzmin, Stanislav L.; Wesolowski, Michal J.; Duley, Walter W.

    2014-03-31

    A new type of metal-organic composition consisting of clusters of nanoparticles has been synthesised by laser irradiation of metallocene/benzene solutions. The metallocene molecules in this reaction become the source of the metal. Exposure to high-energy femtosecond laser pulses dehydrogenate benzene molecules and initiate the high-temperature high-pressure conditions that results in the synthesis of new materials. Irradiation experiments have been carried out on ferrocene/benzene and on other solutions. With ferrocene the synthesis of a new compound has been confirmed by X-ray powder diffraction as the peaks detected do not correspond to any known substance in the Crystallography Open Database. Theoretical simulation of the periodic structure of this new carbide predicts that it has hexagonal symmetry and a unit cell with a = 3.2A and c =2.8A. The exact structure is still uncertain but may be determined from scanning tunneling microscope (STM) studies.

  15. Metal Insertion in a Microporous Metal-Organic Framework Lined with 2,2-Bipyridine

    E-Print Network [OSTI]

    and Biochemistry, UniVersity of California-Los Angeles, 607 East Charles E. Young DriVe, Los Angeles, California diffraction data show 1 to be isostructural with Al(OH)(bpdc).7 A full-pattern decomposition of the data. Based upon the refinement, it is clear that Al(OH)(bpydc) crystallizes as an sra net with a rod

  16. Understanding CO2 Dynamics in Metal-Organic Frameworks wit Open Metal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite Map SiteUSProductionContactSites

  17. Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA|UpcomingVisit12/10/15 WIPP Home Page

  18. Noble Gas Adsorption in Metal-Organic Frameworks Containing Open Metal

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeatMaRIEdioxideUser Work Featured onNewsNews andSites | Center

  19. Probing CO2 Adsorption in Metal-Organic Frameworks with Open Metal Sites |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid youOxygen Generation | CenterPressthis site » PrivacyCenter for Gas

  20. CO2 Dynamics in a Metal-Organic Framework with Open Metal Sites | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of raregovAboutRecovery ActToolsForNorthfor Gas SeparationsRelevant to Clean

  1. CO2 Dynamics in a Metal-Organic Framework with Open Metal Sites | Center

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of raregovAboutRecovery ActToolsForNorthfor Gas SeparationsRelevant to

  2. Metal Insertion in a Microporous Metal-Organic Framework Lined with 2,2

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeatMaRIE

  3. Metal binding in an aluminum based metal-organic framework for carbon

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeatMaRIEdioxide capture | Center for Gas SeparationsRelevant to

  4. Bipartite electronic SLA as a business framework to support cross-organization load management of real-time

    E-Print Network [OSTI]

    Middleton, Stuart E.

    Bipartite electronic SLA as a business framework to support cross-organization load management in a massively scalable and flexible way. We support cross-organization load management at the business level model, value chain, cross-organization, load management, ROIA, Grid 1 Introduction As Grid technology

  5. EXPERIMENTAL INVESTIGATION OF ORGANIC MEMS BASED CONDUCTIVE POLYMER-METAL COMPOSITE

    E-Print Network [OSTI]

    Kassegne, Samuel Kinde

    by focusing on composite mixing methods and solid fabrication parameters for organic solar cell fabricationEXPERIMENTAL INVESTIGATION OF ORGANIC MEMS BASED CONDUCTIVE POLYMER-METAL COMPOSITE. Sam Kassegne #12;vi ABSTRACT OF THE THESIS Experimental Investigation of Organic MEMS based conductive

  6. Incorporation of nanovoids into metallic gratings for broadband plasmonic organic solar

    E-Print Network [OSTI]

    Park, Namkyoo

    Incorporation of nanovoids into metallic gratings for broadband plasmonic organic solar cells investigation and optimization of a newly proposed plasmonic organic solar cell geometry based. Kietzke, "Recent advances in organic solar cells," Adv. Optoelectron. 2007, 40285 (2007). 2. P. E. Shaw, A

  7. Comparative study of metal or oxide capped indiumtin oxide anodes for organic light-emitting diodes

    E-Print Network [OSTI]

    of Physics. DOI: 10.1063/1.1556184 I. INTRODUCTION Organic light-emitting diodes OLEDs 1 are challengingComparative study of metal or oxide capped indium­tin oxide anodes for organic light as anodes in organic light-emitting diodes based on N,N -diphenyl-N,N bis 3-methyl-phenyl-1,1 -biphenyl-4

  8. A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H2 Uptake at 298 K

    E-Print Network [OSTI]

    Yaghi, Omar M.

    A Covalent Organic Framework that Exceeds the DOE 2015 Volumetric Target for H2 Uptake at 298 K to H2 binding energies that are too weak (leading to volumetric capacity at 298 K of

  9. Transition metal oxides on organic semiconductors Yongbiao Zhao a

    E-Print Network [OSTI]

    Xiong, Qihua

    inverted organic light-emitting diodes (OLEDs) and inverted organic solar cells (OSCs), which can improve of organic semiconductors (OSs). For example, in organic light-emitting diodes (OLEDs) [7], they are used! Center of Excellence for Semiconductor Lighting and Displays, School of Electrical and Electronic

  10. A Reversible Crystallinity-Preserving Phase Transition in Metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Reversible Crystallinity-Preserving Phase Transition in Metal-Organic Frameworks: Discovery, Mechanistic Studies, and Potential Applications Previous Next List Liu, Dahuan; Liu,...

  11. Synthesis of conjugated polymers containing terpyridine metal complexes: application in organic solar cells

    E-Print Network [OSTI]

    Synthesis of conjugated polymers containing terpyridine metal complexes: application in organic solar cells Virginie Duprez, Matteo Biancardo and Frederik C. Krebs Polymer Solar Cell Initiative, The Danish Polymer Centre, Risř National Laboratory, PO Box 49, DK-4000 Roskilde, Denmark. Photovoltaic

  12. Method for separating contaminants from solution employing an organic-stabilized metal-hydroxy gel

    DOE Patents [OSTI]

    Alexander, Donald H. (212 High Meadows, Richland, WA 99352)

    1996-01-01

    Metals and organics are extracted from solution by co-precipitating them with a gel comprising aluminum hydroxide and a complexing agent such as EDTA. After the gel is processed to remove the metals and organics, it can be recycled for further use by dissolving it in a high-pH solution, leaving no secondary waste stream. A number of alternative complexing agents perform better than EDTA.

  13. A Study of the Synthesis of the Zeolitic Imidazolate Framework Membrane ZIF-11 

    E-Print Network [OSTI]

    Thorkelson, John 1988-

    2011-07-26

    . Zeolitic Imidazolate Framework (ZIF) membranes offer great potential for energy efficient and highly effective gas separation processes. ZIFs are microporous crystal structures, belonging to the family of metal organic frameworks (MOFs), that are highly...

  14. A Multi-scale Framework for Thermo-viscoelastic Analysis of Fiber Metal Laminates 

    E-Print Network [OSTI]

    Sawant, Sourabh P.

    2010-01-14

    Fiber Metal Laminates (FML) are hybrid composites with alternate layers of orthotropic fiber reinforced polymers (FRP) and isotropic metal alloys. FML can exhibit a nonlinear thermo-viscoelastic behavior under the influence ...

  15. Tunable electrical conductivity in oriented thin films of tetrathiafulvalene-based covalent organic framework

    SciTech Connect (OSTI)

    Cai, SL; Zhang, YB; Pun, AB; He, B; Yang, JH; Toma, FM; Sharp, ID; Yaghi, OM; Fan, J; Zheng, SR; Zhang, WG; Liu, Y

    2014-09-16

    Despite the high charge-carrier mobility in covalent organic frameworks (COFs), the low intrinsic conductivity and poor solution processability still impose a great challenge for their applications in flexible electronics. We report the growth of oriented thin films of a tetrathiafulvalene-based COF (TTF-COF) and its tunable doping. The porous structure of the crystalline TTF-COF thin film allows the diffusion of dopants such as I-2 and tetracyanoquinodimethane (TCNQ) for redox reactions, while the closely packed 2D grid sheets facilitate the cross-layer delocalization of thus-formed TTF radical cations to generate more conductive mixed-valence TTF species, as is verified by UV-vis-NIR and electron paramagnetic resonance spectra. Conductivity as high as 0.28 S m(-1) is observed for the doped COF thin films, which is three orders of magnitude higher than that of the pristine film and is among the highest for COF materials.

  16. Metal-Containing Organic and Carbon Aerogels for Hydrogen Storage

    SciTech Connect (OSTI)

    Satcher, Jr., J H; Baumann, T F; Herberg, J L

    2005-01-10

    This document and the accompanying manuscript summarize the technical accomplishments of our one-year LDRD-ER effort. Hydrogen storage and hydrogen fuel cells are important components of the 2003 Hydrogen Fuel Initiative focused on the reduction of America's dependence on oil. To compete with oil as an energy source, however, one must be able to transport and utilize hydrogen at or above the target set by DOE (6 wt.% H{sub 2}) for the transportation sector. Other than liquid hydrogen, current technology falls well short of this DOE target. As a result, a variety of materials have recently been investigated to address this issue. Carbon nanostructures have received significant attention as hydrogen storage materials due to their low molecular weight, tunable microporosity and high specific surface areas. For example, the National Renewable Energy Laboratory (NREL) achieved 5 to 10 wt.% H{sub 2} storage using metal-doped carbon nanotubes. That study showed that the intimate mix of metal nanoparticles with graphitic carbon resulted in the unanticipated hydrogen adsorption at near ambient conditions. The focus of our LDRD effort was the investigation of metal-doped carbon aerogels (MDCAs) as hydrogen storage materials. In addition to their low mass densities, continuous porosities and high surface areas, these materials are promising candidates for hydrogen storage because MDCAs contain a nanometric mix of metal nanoparticles and graphitic nanostructures. For FY04, our goals were to: (1) prepare a variety of metal-doped CAs (where the metal is cobalt, nickel or iron) at different densities and carbonization temperatures, (2) characterize the microstructure of these materials and (3) initiate hydrogen adsorption/desorption studies to determine H2 storage properties of these materials. Since the start of this effort, we have successfully prepared and characterized Ni- and Co-doped carbon aerogels at different densities and carbonization temperatures. The bulk of this work is described in the attached manuscript entitled 'Formation of Carbon Nanostructures in Cobalt- and Nickel- Doped Carbon Aerogels'. This one-year effort has lead to our incorporation into the DOE Carbon-based Hydrogen Storage Center of Excellence at NREL, with funding from DOE's Energy Efficiency and Renewable Energy (EERE) Program starting in FY05.

  17. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman, Denis J. (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2011-05-03

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  18. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman, Denis (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2009-01-06

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  19. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman, Denis J. (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2011-03-15

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  20. Surfactant biocatalyst for remediation of recalcitrant organics and heavy metals

    DOE Patents [OSTI]

    Brigmon, Robin L. (North Augusta, SC); Story, Sandra (Greenville, SC); Altman; Denis J. (Evans, GA); Berry, Christopher J. (Aiken, SC)

    2011-03-29

    Novel strains of isolated and purified bacteria have been identified which have the ability to degrade petroleum hydrocarbons including a variety of PAHs. Several isolates also exhibit the ability to produce a biosurfactant. The combination of the biosurfactant-producing ability along with the ability to degrade PAHs enhances the efficiency with which PAHs may be degraded. Additionally, the biosurfactant also provides an additional ability to bind heavy metal ions for removal from a soil or aquatic environment.

  1. Cooperative Template-Directed Assembly of Mesoporous Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of raregovAboutRecoveryplanningCoalSocial mediahomeAbout »Frameworks | Center

  2. Crystal Engineering on Superpolyhedral Building Blocks in Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory of raregovAboutRecoveryplanningCoalSocialFrameworks Applied in Gas Adsorption

  3. Direct Measurement of Adsorbed Gas Redistribution in Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you not find what you were lookingAbout thisVehiclesFrameworks | Center

  4. Composition and process for organic and metal contaminant fixation in soil

    DOE Patents [OSTI]

    Schwitzgebel, Klaus (7507 Chimney Corners, Austin, TX 78731)

    1994-02-08

    A method and compositions using a first ferrous iron containing solution with the iron concentration in excess of theoretical requirements to treat a contaminated site to reduce hexavalent chromium to trivalent chromium and coprecipitate trivalent chromium with other heavy metals and using a second solution of silicate containing a destabilizing salt to form a relatively impermeable gel in the contaminated site thereby fixing metals and organics to the extent that there should be no detectable ground water contamination.

  5. Hybrid metal organic scintillator materials system and particle detector

    DOE Patents [OSTI]

    Bauer, Christina A.; Allendorf, Mark D.; Doty, F. Patrick; Simmons, Blake A.

    2011-07-26

    We describe the preparation and characterization of two zinc hybrid luminescent structures based on the flexible and emissive linker molecule, trans-(4-R,4'-R') stilbene, where R and R' are mono- or poly-coordinating groups, which retain their luminescence within these solid materials. For example, reaction of trans-4,4'-stilbenedicarboxylic acid and zinc nitrate in the solvent dimethylformamide (DMF) yielded a dense 2-D network featuring zinc in both octahedral and tetrahedral coordination environments connected by trans-stilbene links. Similar reaction in diethylformamide (DEF) at higher temperatures resulted in a porous, 3-D framework structure consisting of two interpenetrating cubic lattices, each featuring basic to zinc carboxylate vertices joined by trans-stilbene, analogous to the isoreticular MOF (IRMOF) series. We demonstrate that the optical properties of both embodiments correlate directly with the local ligand environments observed in the crystal structures. We further demonstrate that these materials produce high luminescent response to proton radiation and high radiation tolerance relative to prior scintillators. These features can be used to create sophisticated scintillating detection sensors.

  6. The Effect of Metal Salts on Quantification of Elemental and Organic Carbon in Diesel Exhaust

    E-Print Network [OSTI]

    Meskhidze, Nicholas

    The Effect of Metal Salts on Quantification of Elemental and Organic Carbon in Diesel Exhaust-loaded diesel samples. Estimated TC was calculated from the BC concentration measured by optical transmissometer and linear relationship between TC and BC, TC (µg)= 1.78 ×BC(µg) - 21.97, derived from diesel reference

  7. Anthraquinone with Tailored Structure for Nonaqueous Metal-Organic Redox Flow Battery

    SciTech Connect (OSTI)

    Wang, Wei; Xu, Wu; Cosimbescu, Lelia; Choi, Daiwon; Li, Liyu; Yang, Zhenguo

    2012-06-08

    A nonaqueous, hybrid metal-organic redox flow battery based on tailored anthraquinone structure is demonstrated to have an energy efficiency of {approx}82% and a specific discharge energy density similar to aqueous redox flow batteries, which is due to the significantly improved solubility of anthraquinone in supporting electrolytes.

  8. Surface functionalization of metal?organic polyhedron for homogeneous cyclopropanation catalysis

    SciTech Connect (OSTI)

    Lu, Weigang; Yuan, Daqiang; Yakovenko, Andrey; Zhou, Hong-Cai

    2012-03-13

    A super-paddlewheel (comprised of two paddlewheels) metal-organic polyhedron (MOP) containing surface hydroxyl groups was synthesized and characterized. Condensation reactions with linear alkyl anhydrides lead to new MOPs with enhanced solubility. As a result, the surface-modified MOP 4 was demonstrated as a homogeneous Lewis-acid catalyst.

  9. Metal-free organic sensitizers for use in water-splitting dye-sensitized photoelectrochemical cells

    E-Print Network [OSTI]

    Metal-free organic sensitizers for use in water-splitting dye-sensitized photoelectrochemical cells solar cell. We report the synthesis, spectral, and electrochem- ical properties of the sensitizers groups have studied them as light-harvesting molecules in dye-sensitized solar cells (DSSCs) (6, 7

  10. Metal-organic scintillator crystals for X-ray, gamma ray, and neutron detection

    DOE Patents [OSTI]

    Boatner, Lynn A (Oak Ridge, TN); Kolopus, James A. (Clinton, TN); Neal, John S (Knoxville, TN); Ramey, Joanne Oxendine (Knoxville, TN); Wisniewski, Dariusz J (Torun, PL)

    2012-01-03

    New metal-organic materials are useful as scintillators and have the chemical formula LX.sub.3(CH.sub.3OH).sub.4 where L is Y, Sc, or a lanthanide element, and X is a halogen element. An example of the scintillator materials is CeCl.sub.3(CH.sub.3OH).sub.4.

  11. Microporous Metal Organic Materials: Promising Candidates as Sorbents for Hydrogen Storage

    E-Print Network [OSTI]

    Li, Jing

    Microporous Metal Organic Materials: Promising Candidates as Sorbents for Hydrogen Storage Long Pan coordination structures represent a promising new entry to the field of hydrogen storage materials.2 To fully that effectively store hydrogen are needed for use in fuel cell powered vehicles. Among the various candidate

  12. Electrochemical Nanoscale Templating: Laterally Self-Aligned Growth of Organic-Metal Nanostructures

    E-Print Network [OSTI]

    Borguet, Eric

    attractive for a wide range of applications such as the fabrication of nanoscale devices, energy storage of nanostructures into 2D or 3D arrays is necessary for the further hierarchical development of devices. TemplatingElectrochemical Nanoscale Templating: Laterally Self-Aligned Growth of Organic-Metal Nanostructures

  13. Elemental imaging of organic matter and associated metals in ore deposits using micro PIXE and micro-EBS

    E-Print Network [OSTI]

    Devernal, Anne

    Elemental imaging of organic matter and associated metals in ore deposits using micro PIXE Uranium Witwatersrand a b s t r a c t Micro-PIXE and micro-EBS analyses were carried out on samples from of organic matter in the formation of this deposit. Micro-PIXE and Micro-EBS shows a very complex metal

  14. Investigating the validity of the Knudsen prescription for diffusivities in a mesoporous covalent organic framework

    SciTech Connect (OSTI)

    Krishna, Rajamani; van Baten, Jasper M.

    2011-04-27

    Molecular dynamics (MD) simulations were performed to determine the self-diffusivity (Di,self) and the Maxwell–Stefan diffusivity (ĐI) of hydrogen, argon, carbon dioxide, methane, ethane, propane, n-butane, n-pentane, and n-hexane in BTP-COF, which is a covalent organic framework (COF) that has one-dimensional 3.4-nm-sized channels. The MD simulations show that the zero-loading diffusivity (ĐI(0)) is consistently lower, by up to a factor of 10, than the Knudsen diffusivity (Di,Kn) values. The ratio ĐI(0)/Di,Kn is found to correlate with the isosteric heat of adsorption, which, in turn, is a reflection of the binding energy for adsorption on the pore walls: the stronger the binding energy, the lower the ratio ĐI(0)/Di,Kn. The diffusion selectivity, which is defined by the ratio D1,self/D2,self for binary mixtures, was determined to be significantly different from the Knudsen selectivity (M2/M1)1/2, where MI is the molar mass of species i. For mixtures in which component 2 is more strongly adsorbed than component 1, the expression (D1,self/D2,self)/(M2/M1)1/2 has values in the range of 1–10; the departures from the Knudsen selectivity increased with increasing differences in adsorption strengths of the constituent species. The results of this study have implications in the modeling of diffusion within mesoporous structures, such as MCM-41 and SBA-15.

  15. Substrate and environmental controls on microbial assimilation of soil organic carbon: a framework for Earth System Models

    SciTech Connect (OSTI)

    Xu, Xiaofeng; Schimel, Joshua; Thornton, Peter E; Song, Xia; Yuan, Fengming; Goswami, Santonu

    2014-01-01

    Microbial assimilation of soil organic carbon is one of the fundamental processes of global carbon cycling and it determines the magnitude of microbial biomass in soils. Mechanistic understanding of microbial assimilation of soil organic carbon and its controls is important for to improve Earth system models ability to simulate carbon-climate feedbacks. Although microbial assimilation of soil organic carbon is broadly considered to be an important parameter, it really comprises two separate physiological processes: one-time assimilation efficiency and time-dependent microbial maintenance energy. Representing of these two mechanisms is crucial to more accurately simulate carbon cycling in soils. In this study, a simple modeling framework was developed to evaluate the substrate and environmental controls on microbial assimilation of soil organic carbon using a new term: microbial annual active period (the length of microbes remaining active in one year). Substrate quality has a positive effect on microbial assimilation of soil organic carbon: higher substrate quality (lower C:N ratio) leads to higher ratio of microbial carbon to soil organic carbon and vice versa. Increases in microbial annual active period from zero stimulate microbial assimilation of soil organic carbon; however, when microbial annual active period is longer than an optimal threshold, increasing this period decreases microbial biomass. The simulated ratios of soil microbial biomass to soil organic carbon are reasonably consistent with a recently compiled global dataset at the biome-level. The modeling framework of microbial assimilation of soil organic carbon and its controls developed in this study offers an applicable ways to incorporate microbial contributions to the carbon cycling into Earth system models for simulating carbon-climate feedbacks and to explain global patterns of microbial biomass.

  16. A Physically Based Framework for Modelling the Organic Fractionation of Sea Spray Aerosol from Bubble Film Langmuir Equilibria

    SciTech Connect (OSTI)

    Burrows, Susannah M.; Ogunro, O.; Frossard, Amanda; Russell, Lynn M.; Rasch, Philip J.; Elliott, S.

    2014-12-19

    The presence of a large fraction of organic matter in primary sea spray aerosol (SSA) can strongly affect its cloud condensation nuclei activity and interactions with marine clouds. Global climate models require new parameterizations of the SSA composition in order to improve the representation of these processes. Existing proposals for such a parameterization use remotely-sensed chlorophyll-a concentrations as a proxy for the biogenic contribution to the aerosol. However, both observations and theoretical considerations suggest that existing relationships with chlorophyll-a, derived from observations at only a few locations, may not be representative for all ocean regions. We introduce a novel framework for parameterizing the fractionation of marine organic matter into SSA based on a competitive Langmuir adsorption equilibrium at bubble surfaces. Marine organic matter is partitioned into classes with differing molecular weights, surface excesses, and Langmuir adsorption parameters. The classes include a lipid-like mixture associated with labile dissolved organic carbon (DOC), a polysaccharide-like mixture associated primarily with semi-labile DOC, a protein-like mixture with concentrations intermediate between lipids and polysaccharides, a processed mixture associated with recalcitrant surface DOC, and a deep abyssal humic-like mixture. Box model calculations have been performed for several cases of organic adsorption to illustrate the underlying concepts. We then apply the framework to output from a global marine biogeochemistry model, by partitioning total dissolved organic carbon into several classes of macromolecule. Each class is represented by model compounds with physical and chemical properties based on existing laboratory data. This allows us to globally map the predicted organic mass fraction of the nascent submicron sea spray aerosol. Predicted relationships between chlorophyll-\\textit{a} and organic fraction are similar to existing empirical parameterizations, but can vary between biologically productive and non-productive regions, and seasonally within a given region. Major uncertainties include the bubble film thickness at bursting and the variability of organic surfactant activity in the ocean, which is poorly constrained. In addition, marine colloids and cooperative adsorption of polysaccharides may make important contributions to the aerosol, but are not included here. This organic fractionation framework is an initial step towards a closer linking of ocean biogeochemistry and aerosol chemical composition in Earth system models. Future work should focus on improving constraints on model parameters through new laboratory experiments or through empirical fitting to observed relationships in the real ocean and atmosphere, as well as on atmospheric implications of the variable composition of organic matter in sea spray.

  17. From Condensed Lanthanide Coordination Solids to Microporous Frameworks Having Accessible Metal Sites

    E-Print Network [OSTI]

    Yaghi, Omar M.

    - late (BTC) and the bifunctional 1,4-benzenedicarboxylate (BDC), polymerizes these aggregates into extended open frameworks, Zn2(BTC)(NO3),(H2O)(C2H5OH)5 and Zn2(BDC)3, 6CH3OH, having pores of 14 and 7 Ĺ are strikingly similar to those observed in the discrete molecular complexes (compare a and c for the Zn- BTC

  18. Strong and Reversible Binding of Carbon Dioxide in a Green Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesis and Oxidation of MetalStrategicFramework |

  19. Structure-Assisted Functional Anchor Implantation in Robust Metal-Organic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesis and Oxidation of MetalStrategicFramework

  20. Pore-Controlled Formation of 0D Metal Complexes in Anionic 3D...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Pore-Controlled Formation of 0D Metal Complexes in Anionic 3D Metal-Organic Frameworks Previous Next List Muwei Zhang, Mathieu Boscha and Hong-Cai Zhou, Cryst. Eng. Comm, 17,...

  1. SYNTHESIS AND STRUCTURE OF A METAL-ORGANIC SOLID HAVING THE CADMIUM(II) SULFATE NET

    E-Print Network [OSTI]

    Yaghi, Omar M.

    SYNTHESIS AND STRUCTURE OF A METAL-ORGANIC SOLID HAVING THE CADMIUM(II) SULFATE NET 0. MKYAGHI(I) nitrate and hexamethylenetetramine (HMTA) gives crystals of Ag2(HMTA)(N0 3)2, which was formulated that is topologically related to CdSO 4. 9 EXPERIMENTAL A 70 mL aqueous solution of silver nitrate (0.280 g, 1.65 mmol

  2. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    16358–16361, 2010. [23] Chuan-De Wu, Aiguo Hu, Lin Zhang,7279– [144] Xiu-Li Yang and Chuan-De Wu. MetalloporphyrinicXiu-Li Yang, Chao Zou, and Chuan-De Wu. A sniv–porphyrin-

  3. Multistep N2 Breathing in the Metal-Organic Framework Co(1,4-benzenedipyrazolate)

    E-Print Network [OSTI]

    to external stimuli can render them excellent candidates as sensors for the evalu- ation of adsorbent. Variable-temperature magnetic susceptibility measurements and in situ infrared and UV-vis-NIR spectroscopic

  4. Water Adsorption in Porous Metal-Organic Frameworks and Related Hiroyasu Furukawa,,

    E-Print Network [OSTI]

    Yaghi, Omar M.

    is important for many applications such as dehumidification, thermal batteries, and delivery of drinking water-driven heat exchangers3 for use as air-conditioning units in vehicles (heating and cooling are respectively batteries),4 w

  5. Rational Design, Synthesis, Purification, and Activation of Metal-Organic Framework

    E-Print Network [OSTI]

    these unusual properties in applica- tions such as hydrogen and methane storage, chemical separa- tions, and selective chemical catalysis. In principle, one of the most attractive features of MOFs is the simplicity separation of desired MOFs from crystalline and amorphous contaminants cogenerated during synthesis based

  6. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    Hongfang Li, and Rong Cao. Palladium nanoparticles supportedof the active species in palladium catalyzed mizoroki–heckBeller. Recent applications of palladium- catalyzed coupling

  7. Highly Porous and Stable Metal-Organic Frameworks: Structure Design and Sorption Properties

    E-Print Network [OSTI]

    Yaghi, Omar M.

    ), Zn3(BDC)3,6CH3OH (MOF-3), Zn2(BTC)NO3,(C2H5OH)5H2O (BTC ) 1,3,5- benzenetricarboxylate) (MOF-4-bidentate carboxylate linkers such as 1,4-benzenedicarboxy- late (BDC) and 1,3,5-benzenetricarboxylate (BTC), which clusters (Figure 1)6a-d have been successfully prepared using BDC and BTC as linkers to give Zn

  8. Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp)

    SciTech Connect (OSTI)

    Sun, Xiuquan; Wick, Collin D.; Thallapally, Praveen K.; McGrail, B. Peter; Dang, Liem X.

    2011-03-31

    Molecular dynamic simulations were carried out to study the sorption, structural properties, and diffusivities of n-hexane and cyclohexane adsorbed in Ni2(dhtp). The results indicated strong interactions between the alkanes and the host material. The free energy perturbation method was employed to investigate the adsorption free energies of methane, ethane, n-butane, n-hexane and cyclohexane. For linear alkanes, the free energy lowered as the length of the carbon chain increased. Also, the adsorption of n-hexane was preferred over cyclohexane, due to its ability to rearrange its structure to maximize contacts with the host. Furthermore, due to the large pore size of Ni2(dhtp), higher loadings of alkanes did not significantly affect the alkane structure, and enhanced the free energy of adsorption for subsequent alkanes being loaded. According to our studies, Ni2(dhtp) has a very promising potential for adsorption and storage of alkanes. This work was supported by the US Department of Energy Basic Energy Sciences' Chemical Sciences, Geosciences & Biosciences Division. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  9. Development of Metal-Organic Framework Thin Films and Membranes for Low-Energy Gas Separation 

    E-Print Network [OSTI]

    McCarthy, Michael

    2011-08-08

    facile control over pore size and physical properties, making MOFs attractive materials for application in gas-separating membranes. A wealth of reports exist discussing the synthesis of MOF structures, however relatively few reports exist discussing MOF...

  10. Metal-organic frameworks with high capacity and selectivity for harmful gases

    E-Print Network [OSTI]

    Yaghi, Omar M.

    , MOF-199, and IRMOF-62, as selective adsorbents for eight harmful gases: sulfur dioxide, ammonia, chlorine, tetrahydrothiophene, benzene, dichloromethane, ethyl- ene oxide, and carbon monoxide. Kinetic breakthrough measure- ments are used to determine the calculated dynamic adsorption capacity of each

  11. Computational studies of the breathing motion of the metal -organic framework DMOF-1

    E-Print Network [OSTI]

    Grosch, Jason Scott

    2011-01-01

    HA (BDC) N3-C3 (DABCO) C3-H1 (DABCO) C3-C3 (DABCO/PSM) 606.2HN-N (PSM) N-C2 (PSM) N-CA (PSM) C2-C3 (PSM) C3-HC (PSM) C2-HC (PSM)

  12. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    101 A) PSM scheme for attaching Crabtree catalyst toIRMOF-74-III B) PXRD after PSM shows loss of crystallinitypostsynthetic modification (PSM), allows for introduction of

  13. Functionalization of metal-organic frameworks with metalloligands and postsynthetic modification

    E-Print Network [OSTI]

    Garibay, Sergio J.

    2011-01-01

    However, utilization of PSM and the use of MOFs forof these materials for harsh PSM conditions. 1.7 References16 topology undergoing ‘ click’ PSM to generate triazole

  14. Tandem catalysis by palladium nanoclusters encapsulated in metal–organic frameworks

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Li, Xinle; Guo, Zhiyong; Xiao, Chaoxian; Goh, Tian Wei; Tesfagaber, Daniel; Huang, Wenyu

    2014-08-25

    A bifunctional Zr-MOF catalyst containing palladium nanoclusters (NCs) has been developed. The formation of Pd NCs was confirmed by transmission electron microscopy (TEM) and extended X-ray absorption fine structure (EXAFS). Combining the oxidation activity of Pd NCs and the acetalization activity of the Lewis acid sites in UiO-66-NH2, this catalyst (Pd@UiO-66-NH2) exhibits excellent catalytic activity and selectivity in a one-pot tandem oxidation-acetalization reaction. This catalyst shows 99.9% selectivity to benzaldehyde ethylene acetal in the tandem reaction of benzyl alcohol and ethylene glycol at 99.9% conversion of benzyl alcohol. We also examined various substituted benzyl alcohols and found that alcohols withmore »electron-donating groups showed better conversion and selectivity compared to those with electron-withdrawing groups. As a result, we further proved that there was no leaching of active catalytic species during the reaction and the catalyst can be recycled at least five times without significant deactivation.« less

  15. Mechanical Properties of Zeolitic Metal-Organic Frameworks: Mechanically Flexible Topologies and Stabilization against Structural Collapse

    E-Print Network [OSTI]

    Bennett, T. D.; Sotelo, J.; Tan, J. C.; Moggach, S. A.

    2014-11-14

    (0.1 – 1.2 GPa), the resistance to plastic deformation of 1 was found to be lower than that of 2. The higher H and E of 2 are in agreement with the lower solvent accessible volume (SAV) (40% cf. 54%, Fig. S7), which causes large variations... . Bazer-Bachi, L. Assié, V. Lecocq, B. Harbuzaru and V. Falk, Powder Technology, 2014, 255, 52-59. 20. M. J. Cliffe, C. Mottillo, R. S. Stein, D. K. Bucar and T. Friscic, Chem. Sci., 2012, 3, 2495-2500. 21. C. Mottillo, Y. N. Lu, M. H. Pham, M. J...

  16. Hybrid Glasses from Strong and Fragile Metal-Organic Framework Liquid

    E-Print Network [OSTI]

    Bennett, T. D.; Tan, J. C.; Yue, Y. Z.; Baxter, E.; Ducati, C.; Terril, N.; Yeung, H. H. M.; Zhou, Z.; Chen, W.; Henke, S.; Cheetham, A. K.; Greaves, G. N.

    2015-01-01

    , which was positioned across the synchrotron radiation source. The Linkam furnace used was calibrated, finding the relationship TTrue = 0.95 T (set point, C) + 65. Raw data for temperature scanned SAXS ZIF-4 and ZIF-8 are shown in Fig. S2. Detector... ground sample with a Bruker D8 Advance powder diffractometer using CuK? radiation (? = 1. 1 Ĺ) and a Lyn ye position sensitive detector in Bragg-Brentano (???) geometry at room temperature. Pawley fit shown in Supplementary Figure 11...

  17. Ultraporous, Water Stable, and Breathing Zirconium-Based Metal-Organic Frameworks with ftw Topology

    E-Print Network [OSTI]

    *,, Departments of Chemistry and Chemical and Biological Engineering, Northwestern University, Evanston, Illinois-1105 occurs at a propane pressure of 3 bar. At 1 bar, NU-1105 is in its cp form and adsorbs less propane than it would in its op form, highlighting improved working capacity. In situ powder X

  18. Functionalization of metal-organic frameworks with metalloligands and postsynthetic modification

    E-Print Network [OSTI]

    Garibay, Sergio J.

    2011-01-01

    of the methanolysis of styrene oxide utilizing MIL- 53(Al)-AMMal (red), and untreated styrene oxide (black). Figure 5-bipy) (top), methanolysis of styrene oxide (bottom left) and

  19. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    Epoxidation of styrene using MOF-525-Mn and molecularEpoxidation of styrene using MOF-525-Mn and molecularfor the epoxidation of styrene to styrene oxide including

  20. Raman Spectroscopic Investigation of CH4 and N2 Adsorption in Metal-Organic Frameworks

    E-Print Network [OSTI]

    Yaghi, Omar M.

    by IRMOFs make them attractive for adsorption processes. The application of IRMOFs as media for gas storage been reported.2,6 Given the emerging applications of IRMOFs as gas storage materials, it is important

  1. Two Large-Pore Metal-Organic Frameworks Derived from a Single Polytopic Strut

    E-Print Network [OSTI]

    decade, in part due to their potential for application to problems ranging from gas storage,4-6 chemical

  2. Generation and Applications of Structure Envelopes for Metal-Organic Frameworks 

    E-Print Network [OSTI]

    Yakovenko, Andrey A.

    2013-04-18

    results have been found by using Difference Envelope Density (DED) analysis. DED plots are made by taking the difference between observed and calculated SE densities. This allows us to study guest related issues of MOFs such as, location of guest molecules...

  3. Design and Synthesis of Metal-Organic Frameworks for Hydrogen Storage and Carbon Dioxide Capture

    E-Print Network [OSTI]

    Sumida, Kenji

    2012-01-01

    K. ; Kumar, S. Int. J. Hydrogen Storage 2009, 34, 5466. (15)Espinosa-Loza, F. Int. J. Hydrogen Storage 2006, 31, 2274. (K. ; Kumar, S. Int. J. Hydrogen Storage 2009, 34, 5466. (3)

  4. Tandem catalysis by palladium nanoclusters encapsulated in metal–organic frameworks

    SciTech Connect (OSTI)

    Li, Xinle; Guo, Zhiyong; Xiao, Chaoxian; Goh, Tian Wei; Tesfagaber, Daniel; Huang, Wenyu

    2014-08-25

    A bifunctional Zr-MOF catalyst containing palladium nanoclusters (NCs) has been developed. The formation of Pd NCs was confirmed by transmission electron microscopy (TEM) and extended X-ray absorption fine structure (EXAFS). Combining the oxidation activity of Pd NCs and the acetalization activity of the Lewis acid sites in UiO-66-NH2, this catalyst (Pd@UiO-66-NH2) exhibits excellent catalytic activity and selectivity in a one-pot tandem oxidation-acetalization reaction. This catalyst shows 99.9% selectivity to benzaldehyde ethylene acetal in the tandem reaction of benzyl alcohol and ethylene glycol at 99.9% conversion of benzyl alcohol. We also examined various substituted benzyl alcohols and found that alcohols with electron-donating groups showed better conversion and selectivity compared to those with electron-withdrawing groups. As a result, we further proved that there was no leaching of active catalytic species during the reaction and the catalyst can be recycled at least five times without significant deactivation.

  5. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    drug delivery. Angewandte Chemie, 118(36):6120–6124, 2006. [phosphane ligands. Angewandte Chemie International Edition,modification. Angewandte Chemie, [39] Zhenqiang Wang and

  6. Metal-Organic Framework Materials with Ultrahigh Surface Areas: Is the Sky the Limit?

    E-Print Network [OSTI]

    , is the use of a supercritical CO2 activation technique. Additionally, we demonstrate computationally

  7. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    shown. This article details a zirconium MOF with manganeseand chemical stability of the zirconium secondary buildinghave been introduced in zirconium based MOFs [160, 161] but

  8. DOI: 10.1002/chem.200900341 Unprecedented Sulfone-Functionalized MetalOrganic Frameworks and

    E-Print Network [OSTI]

    Trikalitis, Pantelis N.

    and in particular with sulfonate (-SO3 Ŕ ) groups. In contrast to a number of MOFs with Lewis acid sites originating­base interactions. Recently, Kita- gawa and co-workers reported a robust porous coordination polymer, with free -SO3 to functionalize the ligand (1,1'-biphenyl)-4,4'- dicarboxylic acid (H2L1) (see Scheme 1) with -SO3H groups and use

  9. Methane Storage in Metal-Organic Frameworks: Current Records, Surprise Findings, and Challenges

    E-Print Network [OSTI]

    the transition has been a spectacular recent drop in the price of natural gas1 due to deployment of inexpensive not a renewable fuel, natural gas (NG), comprising chiefly methane, has moved to the forefront as a potential is to store methane at very high pressures (250 bar) as is done currently by most natural gas powered vehicles

  10. Lithium-Doped Metal-Organic Frameworks for Reversible H2 Storage at Ambient Temperature

    E-Print Network [OSTI]

    Goddard III, William A.

    major strategies being pursued toward hydrogen storage for fuel cell applications are dissociative the H atoms to desorb H2 for input to the fuel cell. In contrast AA binds the H2 as a molecule, reducing of Technology, Pasadena, California 91125 Received April 13, 2007; E-mail: wag@wag.caltech.edu The use

  11. Metal-Organic Framework Thin Films Composed of Free-Standing Acicular Nanorods Exhibiting Reversible Electrochromism

    E-Print Network [OSTI]

    they can be used as smart windows, display devices, vehicle sunroofs, and antiglare mirrors for cars.2-14 Their high permanent porosity,15 nanostructured pores, and tunable pore compositions have led to their consideration for a remarkably broad range of applications, including gas storage,16 chemical separations,17

  12. Variation of Pore Metrics in Metal-Organic Frameworks for Enhanced Storage and Catalytic Applications

    E-Print Network [OSTI]

    Brown, Jonathan Ward

    2015-01-01

    3.31 GC-MS of resveratrol trimethyl ether before U.V.3.32 GC-MS of resveratrol trimethyl ether after U.V.Heck coupling reaction to synthesize resveratrol trimethyl

  13. Symmetry-Guided Synthesis of Highly Porous Metal-Organic Frameworks with

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesis andSeparationsRelevant to Clean

  14. The Chemistry and Applications of Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesisSediments and Related J. Bennett The

  15. The Chemistry and Applications of Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment TopMetathesisSediments and Related J. Bennett

  16. Tuning the Formations of Metal-Organic Frameworks by Modification of

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| Reaction Rates| UNCTandem Schedule|SavannahRatio

  17. Tuning the Moisture and Thermal Stability of Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| Reaction Rates| UNCTandem

  18. Tuning the Topology and Functionality of Metal-Organic Frameworks by

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| Reaction Rates| UNCTandemLigand Design | Center

  19. Ultrastable Metal-Organic Frameworks with Large Channels | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite Map SiteUS ITER

  20. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite Map SiteUS ITERElectrocatalysts for

  1. Ultrastable Polymolybdate-Based Metal-Organic Frameworks as Highly Active

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopmentat LENA| ReactionSite Map SiteUS ITERElectrocatalysts

  2. Water Adsorption in Porous Metal-Organic Frameworks and Related Materials

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  3. Nickel(II) and Copper(I,II)-based Metal-Organic Frameworks Incorporating an

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  4. Nitrogen/oxygen separations in metal-organic frameworks for clean fossil

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  5. Novel Metal-Organic Frameworks | Center for Gas SeparationsRelevant to

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  6. Probing Adsorption Interactions In Metal-Organic Framework Using X-ray

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  7. Recent advances in carbon dioxide capture with metal-organic frameworks |

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  8. Reversible CO Binding in Metal-Organic Frameworks | Center for Gas

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  9. Robust Metal-Organic Framework with An Octatopic Ligand for Gas

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  10. Separation of Hexane Isomers in a Metal-Organic Framework with Triangular

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  11. Small Molecule Adsorption in Open-Site Metal-Organic Frameworks: A

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  12. Stable Metal-Organic Frameworks Containing Single-Molecule Traps for Enzyme

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  13. "Heterogeneity within Order" in Metal-Organic Frameworks | Center for

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  14. A Highly Porous and Robust (3,3,4)-Connected Metal-Organic Framework

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  15. A Highly Stable Porphyrinic Zirconium Metal-Organic Framework with shp-a

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  16. A porous metal-organic framework with helical chain building units

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  17. A versatile metal-organic framework for carbon dioxide capture and

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  18. Ab initio Carbon Capture in Open-Site Metal Organic Frameworks | Center for

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  19. Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks | Center for

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  20. Brønsted Acidity in Metal-Organic Frameworks | Center for Gas

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  1. CO2 Capture by Metal-Organic Frameworks with van der Waals Density

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  2. CO2 Induced Phase Transitions in Diamine-Appended Metal-Organic Frameworks

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  3. Carbon Dioxide Capture in Metal-Organic Frameworks | Center for Gas

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  4. Computational screening of porous metal-organic frameworks and zeolites for

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  5. Cooperative Insertion of CO2 in Diamine-Appended Metal-Organic Frameworks |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  6. Enhanced CO2 Capture in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  7. High Methane Storage Capacity in Aluminum Metal-Organic Frameworks (MOFs)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeat Pumps Heat Pumps An error occurred. Try| Center for Gas

  8. Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II)

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  9. Increasing the Stability of Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDid you notHeat Pumps Heat Pumpsfacility doe logoIn FocusIn the

  10. L-Aspartate Links for Stable Sodium Metal-Organic Frameworks | Center for

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  11. Large-Pore Apertures in a Series of Metal-Organic Frameworks | Center for

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  12. Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks |

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  13. Mail-Order Metal-Organic Frameworks (MOFs) | Center for Gas

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  14. Mail-Order Metal-Organic Frameworks (MOFs): Designing Isoreticular MOF-5

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  15. Mapping of Functional Groups in Metal-Organic Frameworks | Center for Gas

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  16. Metal-Organic Frameworks Based on Previously Unknown Zr8/Hf Cubic

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  17. Metal-Organic Frameworks Capture CO2 From Coal Gasification Flue Gas |

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

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  18. Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film

    Office of Scientific and Technical Information (OSTI)

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  19. High-Throughput Methodology for Discovery of Metal-Organic Frameworks with

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

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  20. Metal-organic molecular device for non-volatile memory storage

    SciTech Connect (OSTI)

    Radha, B., E-mail: radha.boya@manchester.ac.uk, E-mail: kulkarni@jncasr.ac.in; Sagade, Abhay A.; Kulkarni, G. U., E-mail: radha.boya@manchester.ac.uk, E-mail: kulkarni@jncasr.ac.in [Chemistry and Physics of Materials Unit and DST Unit on Nanoscience, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur P.O., Bangalore 560064 (India)

    2014-08-25

    Non-volatile memory devices have been of immense research interest for their use in active memory storage in powered off-state of electronic chips. In literature, various molecules and metal compounds have been investigated in this regard. Molecular memory devices are particularly attractive as they offer the ease of storing multiple memory states in a unique way and also represent ubiquitous choice for miniaturized devices. However, molecules are fragile and thus the device breakdown at nominal voltages during repeated cycles hinders their practical applicability. Here, in this report, a synergetic combination of an organic molecule and an inorganic metal, i.e., a metal-organic complex, namely, palladium hexadecylthiolate is investigated for memory device characteristics. Palladium hexadecylthiolate following partial thermolysis is converted to a molecular nanocomposite of Pd(II), Pd(0), and long chain hydrocarbons, which is shown to exhibit non-volatile memory characteristics with exceptional stability and retention. The devices are all solution-processed and the memory action stems from filament formation across the pre-formed cracks in the nanocomposite film.

  1. New Porous Lanthanide-Organic Frameworks: Synthesis, Characterization, and Properties of Lanthanide 2,6-Naphthalenedicarboxylates

    E-Print Network [OSTI]

    Gao, Song

    . Their 3-D networks are reminiscent of the shape of a compressed honeycomb, showing 1-D open channels on the assembly of carboxylates and d-block metal ions such [a] Department of Chemistry, Beijing Normal University Laboratory of Rare Earth Materials Chemistry and Applications, PKU-HKU Joint Laboratory on Rare Earth

  2. Stabilization of Rocky Flats combustible residues contaminated with plutonium metal and organic solvents

    SciTech Connect (OSTI)

    Bowen, S.M.; Cisneros, M.R.; Jacobson, L.L.; Schroeder, N.C.; Ames, R.L.

    1998-09-30

    This report describes tests on a proposed flowsheet designed to stabilize combustible residues that were generated at the Rocky Flats Environmental Technology Site (RFETS) during the machining of plutonium metal. Combustible residues are essentially laboratory trash contaminated with halogenated organic solvents and plutonium metal. The proposed flowsheet, designed by RFETS, follows a glovebox procedure that includes (1) the sorting and shredding of materials, (2) a low temperature thermal desorption of solvents from the combustible materials, (3) an oxidation of plutonium metal with steam, and (4) packaging of the stabilized residues. The role of Los Alamos National Laboratory (LANL) in this study was to determine parameters for the low temperature thermal desorption and steam oxidation steps. Thermal desorption of carbon tetrachloride (CCl{sub 4}) was examined using a heated air stream on a Rocky Flats combustible residue surrogate contaminated with CCl{sub 4}. Three types of plutonium metal were oxidized with steam in a LANL glovebox to determine the effectiveness of this procedure for residue stabilization. The results from these LANL experiments are used to recommend parameters for the proposed RFETS stabilization flowsheet.

  3. High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal-Organic

    E-Print Network [OSTI]

    Walsworth, Ronald L.

    not allow in-plane conjugation.17,18 Bridging the divide between 2D inorganic and organic materials currently dominated by purely inorganic compounds.24 Clearly, the synthesis and characterization of new s-organic framework (MOF). The new material can be isolated as a highly conductive black powder or dark blue

  4. A Framework for Organizing Current and Future Electric Utility Regulatory and Business Models

    Broader source: Energy.gov [DOE]

    In this report, we will present a descriptive and organizational framework for incremental and fundamental changes to regulatory and utility business models in the context of clean energy public policy goals. We will also discuss the regulated utility's role in providing value-added services that relate to distributed energy resources, identify the "openness" of customer information and utility networks necessary to facilitate change, and discuss the relative risks, and the shifting of risks, for utilities and customers.

  5. The enterprise architecting framework applied to the supply organization of a sourcing management center of excellence

    E-Print Network [OSTI]

    Villegas Kavanagh, Leon Felipe

    2008-01-01

    The basis to develop this thesis was performed after executing an internship in ABB Inc. The main objective of the study was to design the organization to operate the procurement function at a new manufacturing campus.The ...

  6. Design and implementation of a continuous improvement framework for an organic photovoltaic panels manufacturer

    E-Print Network [OSTI]

    Colaci, Gregorio

    2011-01-01

    The MIT MEng Team worked at Konarka Technologies, the world leader organic photovoltaic panels (OPV) manufacturer, on several improvement projects. The concentration was on operations improvement as well as production ...

  7. III-nitride quantum cascade detector grown by metal organic chemical vapor deposition

    SciTech Connect (OSTI)

    Song, Yu, E-mail: yusong@princeton.edu; Huang, Tzu-Yung; Badami, Pranav; Gmachl, Claire [Department of Electrical Engineering, Princeton University, Princeton, New Jersey 08540 (United States); Bhat, Rajaram; Zah, Chung-En [Corning Incorporated, Corning, New York 14831 (United States)

    2014-11-03

    Quantum cascade (QC) detectors in the GaN/Al{sub x}Ga{sub 1?x}N material system grown by metal organic chemical vapor deposition are designed, fabricated, and characterized. Only two material compositions, i.e., GaN as wells and Al{sub 0.5}Ga{sub 0.5}N as barriers are used in the active layers. The QC detectors operates around 4??m, with a peak responsivity of up to ?100??A/W and a detectivity of up to 10{sup 8} Jones at the background limited infrared performance temperature around 140?K.

  8. Method of making AlInSb by metal-organic chemical vapor deposition

    DOE Patents [OSTI]

    Biefeld, Robert M. (Albuquerque, NM); Allerman, Andrew A. (Albuquerque, NM); Baucom, Kevin C. (Albuquerque, NM)

    2000-01-01

    A method for producing aluminum-indium-antimony materials by metal-organic chemical vapor deposition (MOCVD). This invention provides a method of producing Al.sub.X In.sub.1-x Sb crystalline materials by MOCVD wherein an Al source material, an In source material and an Sb source material are supplied as a gas to a heated substrate in a chamber, said Al source material, In source material, and Sb source material decomposing at least partially below 525.degree. C. to produce Al.sub.x In.sub.1-x Sb crystalline materials wherein x is greater than 0.002 and less than one.

  9. Individual grain boundary properties and overall performance of metal-organic-deposition coated conductors

    E-Print Network [OSTI]

    Weigand, Marcus; Speller, Susannah; Hughes, Gareth; Rutter, Noel Anthony; Lozano-Perez, Sergio; Grovenor, Chris; Durrell, John H.

    2010-04-13

    . Berghuis, and J. E. Evetts, Phys. Rev. Lett. 80, 3855 (1998). 18 J. H. Durrell, M. J. Hogg, F. Kahlmann, Z. H. Barber, M. G. Blamire, and J. E. Evetts, Phys. Rev. Lett. 90, 247006 (2003). 19 D. M. Feldmann, T. G. Holesinger, R. Feenstra, C. Can- toni, W... -co n] 1 3 A pr 20 10 Individual grain boundary properties and overall performance of metal-organic-deposition coated conductors M. Weigand,1 S. C. Speller,2 G. M. Hughes,2 N. A. Rutter,1 S. Lozano-Perez,2 C. R. M. Grovenor,2 and J. H. Durrell1, ? 1...

  10. Atomically wired molecular junctions: Connecting a single organic molecule by chains of metal atoms

    E-Print Network [OSTI]

    Yelin, Tamar; Kuritz, Natalia; Korytár, Richard; Bagrets, Alexei; Evers, Ferdinand; Kronik, Leeor; Tal, Oren

    2015-01-01

    Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid junctions exhibit metallic-like conductance (~0.1-1G0), which is rather insensitive to further elongation by additional atoms. At low bias voltage the hybrid junctions can be elongated significantly beyond the length of the bare atomic chains. Ab initio calculations reveal that benzene based hybrid junctions have a significant binding energy and high structural flexibility that may contribute to the survival of the hybrid junction during the elongation process. The fabrication of hybrid junctions opens the way for combining the different properties of atomic chains and organic molecules to realize a new class of atomic scale interfaces.

  11. FFLO strange metal and quantum criticality in two dimensions: theory and experimental evidence in organic superconductors

    E-Print Network [OSTI]

    Piazza, Francesco; Strack, Philipp

    2015-01-01

    All superconductors known so far exhibit pairing of electrons into a state with vanishing total momentum. In the presence of a finite difference in the population of electrons with opposite spin it is possible, however, that pairs with finite momentum condense in the ground state. The associated periodic modulation of the superconducting order parameter has not been observed to date; but there is indirect experimental evidence for such an exotic type of pairing in 2D organic superconductors. Here, we show that the normal state above a 2D superconductor with finite momentum pairs exhibits a new strange metal phase at low temperatures. It has no proper electronic quasiparticles over parts of the Fermi surface and leads to anomalies both in thermodynamics and response functions. In particular, the specific heat and NMR-relaxation rate exhibit nontrivial power laws at low temperature, consistent with experimental data on 2D organic superconductors.

  12. High mobility single-crystalline-like GaAs thin films on inexpensive flexible metal substrates by metal-organic chemical vapor deposition

    SciTech Connect (OSTI)

    Dutta, P. Rathi, M.; Gao, Y.; Yao, Y.; Selvamanickam, V.; Zheng, N.; Ahrenkiel, P.; Martinez, J.

    2014-09-01

    We demonstrate heteroepitaxial growth of single-crystalline-like n and p-type doped GaAs thin films on inexpensive, flexible, and light-weight metal foils by metal-organic chemical vapor deposition. Single-crystalline-like Ge thin film on biaxially textured templates made by ion beam assisted deposition on metal foil served as the epitaxy enabling substrate for GaAs growth. The GaAs films exhibited strong (004) preferred orientation, sharp in-plane texture, low grain misorientation, strong photoluminescence, and a defect density of ?10{sup 7?}cm{sup ?2}. Furthermore, the GaAs films exhibited hole and electron mobilities as high as 66 and 300?cm{sup 2}/V-s, respectively. High mobility single-crystalline-like GaAs thin films on inexpensive metal substrates can pave the path for roll-to-roll manufacturing of flexible III-V solar cells for the mainstream photovoltaics market.

  13. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M.; Hayashi, Hideki; Banerjee, Rahul; Park, Kyo Sung; Wang, Bo; Cote, Adrien P.

    2014-08-19

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  14. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Furukawa, Hiroyasu; Wang, Bo

    2013-07-09

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  15. Preparation of functionalized zeolitic frameworks

    DOE Patents [OSTI]

    Yaghi, Omar M; Hayashi, Hideki; Banerjee, Rahul; Park, Kyo Sung; Wang, Bo; Cote, Adrien P

    2012-11-20

    The disclosure provides zeolitic frameworks for gas separation, gas storage, catalysis and sensors. More particularly the disclosure provides zeolitic frameworks (ZIFs). The ZIF of the disclosure comprises any number of transition metals or a homogenous transition metal composition.

  16. Development of a modeling framework to predict indoor air concentrations of semivolatile organic compounds

    SciTech Connect (OSTI)

    Van Loy, M.D.; Nazaroff, W.W. [Univ. of California, Berkeley, CA (United States). Dept. of Civil and Environmental Engineering; Daisey, J.M. [Lawrence Berkeley National Lab., CA (United States). Environmental and Energy Technologies Div.

    1998-12-31

    Semivolatile organic compounds (SVOCs) are an important but largely unstudied class of indoor air pollutants. SVOCs have been well-studied as outdoor air pollutants, but much less effort has been focused on understanding the factors affecting their concentrations in indoor air. Because of these compounds` low (10-6 to 10 Pa at room temperature) vapor pressures, they readily partition into condensed phases from the gas phase. In outdoor air, this phenomenon is important as a source of secondary organic aerosol and as a mechanism for long range transport and persistence of SVOCs in the atmosphere as particle-phase species. Indoor environments include another potential condensed phase besides the airborne particle phase: surface materials such as carpet, wallboard, upholstery, ceiling tiles, linoleum, and many others. Adsorption to these materials has a markedly different effect on indoor contaminant concentrations because the condensed phase is stationary. Unlike the airborne particle phase, for which ventilation is a significant removal mechanism, the only significant pathway for removal of reversibly sorbed pollutants from the indoor environment is desorption into the gas phase followed by ventilation. Because buildings generally have a large surface area to gas-phase volume ratio, the net removal of SVOCs from the indoor environment via this mechanism is likely to be very slow. Compounds re-emitted from one surface are likely to quickly re-absorb to another. This paper presents an analysis of the factors affecting indoor concentrations of SVOCs including ventilation, gas-particle partitioning, gas phase sorption on indoor surfaces, particle deposition, and oxidative radical chemistry and estimates their relative importance to facilitate simplification of numerical simulations of indoor pollutant concentrations.

  17. Simple formula for the interspaces of periodic grating structures self-organized on metal surfaces by femtosecond laser ablation

    SciTech Connect (OSTI)

    Hashida, Masaki; Ikuta, Yoshinobu; Miyasaka, Yasuhiro; Tokita, Shigeki; Sakabe, Shuji [ARCBS, Institute for Chemical Research, Kyoto University, Gokasho, Uji, Kyoto 611-0011, Japan and Department of Physics, Graduate School of Science, Kyoto University, Kitashirakawa, Sakyo, Kyoto 606-8502 (Japan)] [ARCBS, Institute for Chemical Research, Kyoto University, Gokasho, Uji, Kyoto 611-0011, Japan and Department of Physics, Graduate School of Science, Kyoto University, Kitashirakawa, Sakyo, Kyoto 606-8502 (Japan)

    2013-04-29

    Self-organized grating structures formed on Mo and Ti metal surfaces irradiated with femtosecond laser pulses at wavelengths of 800 and 400 nm are investigated by electron microscopy. We observe the formation of the self-organized grating structures on the metals irradiated with 400-nm laser pulses at low laser fluence in narrow fluence ranges. The interspaces of the grating structure depend on the wavelength and fluence of the laser. We find that the dependence of the grating interspaces on laser fluence can be explained by a simple formula for induction of a surface-plasma wave through the parametric decay of laser light.

  18. Mechanistic Studies of Charge Injection from Metallic Electrodes into Organic Semiconductors Mediated by Ionic Functionalities: Final Report

    SciTech Connect (OSTI)

    Nguyen, Thuc-Quyen [UCSB; Bazan, Guillermo [UCSB; Mikhailovsky, Alexander [UCSB

    2014-04-15

    Metal-organic semiconductor interfaces are important because of their ubiquitous role in determining the performance of modern electronics such as organic light emitting diodes (OLEDs), fuel cells, batteries, field effect transistors (FETs), and organic solar cells. Interfaces between metal electrodes required for external wiring to the device and underlying organic structures directly affect the charge carrier injection/collection efficiency in organic-based electronic devices primarily due to the mismatch between energy levels in the metal and organic semiconductor. Environmentally stable and cost-effective electrode materials, such as aluminum and gold typically exhibit high potential barriers for charge carriers injection into organic devices leading to increased operational voltages in OLEDs and FETs and reduced charge extraction in photovoltaic devices. This leads to increased power consumption by the device, reduced overall efficiency, and decreased operational lifetime. These factors represent a significant obstacle for development of next generation of cheap and energy-efficient components based on organic semiconductors. It has been noticed that introduction of organic materials with conjugated backbone and ionic pendant groups known as conjugated poly- and oligoelectrolytes (CPEs and COEs), enables one to reduce the potential barriers at the metal-organic interface and achieve more efficient operation of a device, however exact mechanisms of the phenomenon have not been understood. The goal of this project was to delineate the function of organic semiconductors with ionic groups as electron injection layers. The research incorporated a multidisciplinary approach that encompassed the creation of new materials, novel processing techniques, examination of fundamental electronic properties and the incorporation of the resulting knowledgebase into development of novel organic electronic devices with increased efficiency, environmental stability, and reduced cost. During the execution of the project, main efforts were focused on the synthesis of new charge-bearing organic materials, such as CPEs and COEs, and block copolymers with neutral and ionic segments, studies of mechanisms responsible for the charge injection modulation in devices with ionic interlayers, and use of naturally occurring charged molecules for creation of enhanced devices. The studies allowed PIs to demonstrate the usefulness of the proposed approach for the improvement of operational parameters in model OLED and FET systems resulting in increased efficiency, decreased contact resistance, and possibility to use stable metals for fabrication of device electrodes. The successful proof-of-the-principle results potentially promise development of light-weight, low fabrication cost devices which can be used in consumer applications such as displays, solar cells, and printed electronic devices. Fundamental mechanisms responsible for the phenomena observed have been identified thus advancing the fundamental knowledgebase.

  19. metals Fischer, S.H.; Grubelich, M.C. 37 INORGANIC, ORGANIC,...

    Office of Scientific and Technical Information (OSTI)

    IGNITION; MIXTURES; PRODUCTION; REACTION HEAT; SPECIFIC HEAT; STABILITY Thermite (metal oxide) mixtures, intermetallic reactants, and metal fuels have long been used in...

  20. A modular molecular framework for utility in small-molecule solution-processed organic photovoltaic devices

    SciTech Connect (OSTI)

    Welch, Gregory C; Perez, Louis A.; Hoven, Corey V.; Zhang, Yuan; Dang, Xuan-Dung; Sharenko, Alexander; Toney, Michael F.; Kramer, Edward J.; Nguyen, Thuc-Quyen; Bazan, Guillermo C.

    2011-01-01

    We report on the design, synthesis and characterization of light harvesting small molecules for use in solution-processed small molecule bulk heterojunction (SM-BHJ) solar cell devices. These molecular materials are based upon an acceptor/donor/acceptor (A/D/A) core with donor endcapping units. Utilization of a dithieno(3,2-b;2',3'-d)silole (DTS) donor and pyridal[2,1,3]thiadiazole (PT) acceptor leads to strong charge transfer characteristics, resulting in broad optical absorption spectra extending well beyond 700 nm. SM-BHJ solar cell devices fabricated with the specific example 5,5'-bis{7-(4-(5-hexylthiophen-2-yl)thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-c]pyridine}-3,3'-di-2-ethylhexylsilylene-2,2'-bithiophene (6) as the donor and [6,6]-phenyl-C71-butyric acid methyl ester (PC71BM) as the acceptor component showed short circuit currents above -10 mA cm-2 and power conversion efficiencies (PCEs) over 3%. Thermal processing is a critical factor in obtaining favorable active layer morphologies and high PCE values. A combination of UV-visible spectroscopy, conductive and photo-conductive atomic force microscopies, dynamic secondary mass ion spectrometry (DSIMS), and grazing incident wide angle X-ray scattering (GIWAXS) experiments were carried out to characterize how thermal treatment influences the active layer structure and organization.

  1. Petroporphyrins The most abundant and problematic metal compounds in crude oil exist as organic complexes of vanadium

    E-Print Network [OSTI]

    McQuade, D. Tyler

    Petroporphyrins ­The most abundant and problematic metal compounds in crude oil exist as organic of porphyrins is critical for developing petroleum upgrading processes, as well as linking crude oil to source rock conditions. Because petroporphyrins concentrate in heavy oils, direct characterization challenges

  2. Emission and absorption cross-sections of an Er:GaN waveguide prepared with metal organic chemical vapor deposition

    E-Print Network [OSTI]

    Wang, Q.; Dahal, R.; Feng, I. W.; Lin, J. Y.; Jiang, H. X.; Hui, Rongqing

    2011-01-01

    We repost the characterization of emission and absorption cross-sections in an erbium-doped GaN waveguide prepared by metal organic chemical vapor deposition. The emission cross-section was obtained with the Füchtbauer–Ladenburg equation based...

  3. Thermoelectric properties of lattice-matched AlInN alloy grown by metal organic chemical vapor deposition

    E-Print Network [OSTI]

    Gilchrist, James F.

    Thermoelectric properties of lattice-matched AlInN alloy grown by metal organic chemical vapor Seebeck coefficient and resistance measurement system for thermoelectric materials in the thin disk geometry Rev. Sci. Instrum. 83, 025101 (2012) High-temperature thermoelectric properties of Cu1­xInTe2

  4. Tailoring the Spin Functionality of a Hybrid Metal-Organic Interface by Means of Alkali-Metal Doping

    E-Print Network [OSTI]

    Aeschlimann, Martin

    OSC in the field of spintronics [8]. The two fundamental requirements for engineering organic spin the development of organic spintronics devices. Since OSC are generally characterized by moderate spin diffusion of OSC in spintronics is to exploit the high spin-injection efficiency achievable in OSC [12

  5. Determining the exchange parameters of spin-1 metal-organic molecular magnets in pulsed magnetic fields

    SciTech Connect (OSTI)

    Mcdonald, Ross D; Singleton, John; Lancaster, Tom; Goddard, Paul; Manson, Jamie

    2011-01-14

    We nave measured the high-field magnetization of a number of Ni-based metal-organic molecular magnets. These materials are self-assembly coordination polymers formed from transition metal ions and organic ligands. The chemistry of the compounds is versatile allowing many structures with different magnetic properties to be formed. These studies follow on from previous measurements of the Cu-based analogues in which we showed it was possible to extract the exchange parameters of low-dimensional magnets using pulsed magnetic fields. In our recent experiments we have investigated the compound (Ni(HF{sub 2})(pyz){sub 2})PF{sub 6}, where pyz = pyrazine, and the Ni-ions are linked in a quasi-two-dimensional (Q2D) square lattice via the pyrazine molecules, with the layers held together by HF{sub 2} ligands. We also investigated Ni(NCS){sub 2}(pyzdo){sub 2}, where pyzdo = pyrazine dioxide. The samples are grown at Eastern Washington University using techniques described elsewhere. Measurements are performed at the pulsed magnetic field laboratory in Los Alamos. The magnetization of powdered samples is determined using a compensated coil magnetometer in a 65 T short pulse magnet. Temperatures as low as 500 mK are achievable using a {sup 3}He cryostat. The main figure shows the magnetization of the spin-1 [Ni(HF{sub 2})(pyz){sub 2}]PF{sub 6} compound at 1.43 K. The magnetization rises slowly at first, achieving a rounded saturation whose midpoint is around 19 T. A small anomaly is also seen in the susceptibility at low fields ({approx}3 T), which might be attributed to a spin-flop transition. In contrast, the spin-1/2 [Cu(HF{sub 2})(pyz){sub 2}]PF{sub 6} measured previously has a saturation magnetization of 35.5 T and a strongly concave form of M(B) below this field. This latter compound was shown to be a good example of a Q2D Heisenberg antiferromagnet with the strong exchange coupling (J{sub 2D} = 12.4 K, J{sub {perpendicular}}/J{sub 2D} {approx} 10{sup -2}) directed along the Cu-pyz-Cu directions. The structure of the two compounds is similar, but in the case of the Cu-compound the Cu-Cu pathways are linear, whereas in the Ni-compound they are kinked. The pulsed-field data combined with information from temperature-dependent susceptibility, muon-spin rotation, electron-spin resonance and ligand-field calculations suggest that, far from being magnetically Q2D, the Ni-compound is fairly one-dimensional with the dominant exchange (J{sub 1D} = 3.1 K and J{sub {perpendicular}}/J{sub 1D} = 0.63) directed along the Ni-FHF-Ni direction. Ni(NCS){sub 2}(pyzdo){sub 2} was also investigated. Previous ultra-high field measurements using the 100 T magnet have shown that this compound has a saturation field close to 80 T. The purpose of the present studies is to map out the phase diagram of this material at mid-range fields. The data are shown in the inset to the figure. This continuing project probes the ability of organic ligands to mediate magnetic exchange, the link between structure, dimensionality and bulk magnetic properties, as well as the role of spin number in quantum magnets. Ultimately the investigations aim to determine to what extent it is possible to produce self-assembly molecular materials with tailor-made magnetic characteristics.

  6. Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic Leakage into an Unconfined, Oxidizing Limestone Aquifer

    SciTech Connect (OSTI)

    Bacon, Diana H. [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Dai, Zhenxue [Los Alamos National Laboratory, Los Alamos, NM (United States); Zheng, Liange [Lawrence Berkeley National Laboratory, Berkeley, CA (United States)

    2014-12-31

    An important risk at CO2 storage sites is the potential for groundwater quality impacts. As part of a system to assess the potential for these impacts a geochemical scaling function has been developed, based on a detailed reactive transport model of CO2 and brine leakage into an unconfined, oxidizing carbonate aquifer. Stochastic simulations varying a number of geochemical parameters were used to generate a response surface predicting the volume of aquifer that would be impacted with respect to regulated contaminants. The brine was assumed to contain several trace metals and organic contaminants. Aquifer pH and TDS were influenced by CO2 leakage, while trace metal concentrations were most influenced by the brine concentrations rather than adsorption or desorption on calcite. Organic plume sizes were found to be strongly influenced by biodegradation.

  7. Geochemical Impacts of Carbon Dioxide, Brine, Trace Metal and Organic Leakage into an Unconfined, Oxidizing Limestone Aquifer

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Bacon, Diana H.; Dai, Zhenxue; Zheng, Liange

    2014-12-31

    An important risk at CO2 storage sites is the potential for groundwater quality impacts. As part of a system to assess the potential for these impacts a geochemical scaling function has been developed, based on a detailed reactive transport model of CO2 and brine leakage into an unconfined, oxidizing carbonate aquifer. Stochastic simulations varying a number of geochemical parameters were used to generate a response surface predicting the volume of aquifer that would be impacted with respect to regulated contaminants. The brine was assumed to contain several trace metals and organic contaminants. Aquifer pH and TDS were influenced by CO2more »leakage, while trace metal concentrations were most influenced by the brine concentrations rather than adsorption or desorption on calcite. Organic plume sizes were found to be strongly influenced by biodegradation.« less

  8. Comprehensive study of carbon dioxide adsorption in the metalorganic frameworks M2(dobdc)

    E-Print Network [OSTI]

    Comprehensive study of carbon dioxide adsorption in the metal­organic frameworks M2(dobdc) (M Ľ Mg and Craig M. Brown*bl Analysis of the CO2 adsorption properties of a well-known series of metal and single crystal X-ray di raction experiments are used to unveil the site-speci c binding properties of CO2

  9. Probing the Mechanism of CO2 Capture in Diamine-Appended Metal...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Probing the Mechanism of CO2 Capture in Diamine-Appended Metal-Organic Frameworks using Measured and Simulated X-ray Spectroscopy Previous Next List Drisdell, Walter S.; Poloni,...

  10. Oxidation energies of transition metal oxides within the GGA+U framework Lei Wang, Thomas Maxisch, and Gerbrand Ceder*

    E-Print Network [OSTI]

    Ceder, Gerbrand

    is computed using the generalized gradient approach GGA and GGA+U methods. Two substantial contributions, combustion, metal refining, electrochemical energy generation and storage, photosynthesis, and metabolism and generalized gradient approxima- tion GGA , two standard approximations to density func- tional theory DFT

  11. Coordination polymers, metalorganic frameworks and the need for terminology

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    Coordination polymers, metal­organic frameworks and the need for terminology guidelines Stuart R,*f Michael O'Keeffe,g Myunghyun Paik Suhh and Jan Reedijki,j DOI: 10.1039/c2ce06488j Coordination polymers converge into a self-consistent and logical result. This dual situation occurs for coordi- nation polymers

  12. Synthesis of Cationic Extended Frameworks for Anion-Based Applications

    E-Print Network [OSTI]

    Fei, Honghan

    2012-01-01

    frameworks based on rare earth metals are the most developedwhere M is rare earth metals. The first structurallybased on trivalent rare earth metals, including Yb 3+ , Y 3

  13. The design of new ligands and transition metal compounds for the oxidation of organic compounds 

    E-Print Network [OSTI]

    Grill, Joseph Michael

    2009-06-02

    A review of metal-mediated epoxidation is given. Jacobsen's catalyst and the Sharpless asymmetric epoxidation catalyst are discussed. The origins of enantioselectivity are explained using stereochemical models. Several new ...

  14. Molecular Electronic Level Alignment at Weakly Coupled Organic Film/Metal Interfaces

    SciTech Connect (OSTI)

    Zhao, Jin; Feng, Min; Dougherty, Daniel B.; Sun, Hao; Petek, Hrvoje

    2014-10-28

    Electronic level alignment at interfaces of molecular materials with inorganic semiconductors and metals controls many interfacial phenomena. How the intrinsic properties of the interacting systems define the electronic structure of their interface remains one of the most important problems in molecular electronics and nanotechnology that can be solved through a combination of surface science experimental techniques and theoretical modeling. In this article, we address this fundamental problem through experimental and computational studies of molecular electronic level alignment of thin films of C6F6 on noble metal surfaces. The unoccupied electronic structure of C6F6 is characterized with single molecule resolution using low-temperature scanning tunneling microscopy-based constant-current distance-voltage spectroscopy. The experiments are performed on several noble metal surfaces with different work functions and distinct surface-normal projected band structures. In parallel, the electronic structures of the quantum wells (QWs) formed by the lowest unoccupied molecular orbital state of the C6F6 monolayer and multilayer films and their alignment with respect to the vacuum level of the metallic substrates are calculated by solving the Schrödinger equation for a semiempirical one-dimensional (1D) potential of the combined system using input from density functional theory. Our analysis shows that the level alignment for C6F6 molecules bound through weak van der Waals interactions to noble metal surfaces is primarily defined by the image potential of metal, the electron affinity of the molecule, and the molecule surface distance. We expect the same factors to determine the interfacial electronic structure for a broad range of molecule/metal interfaces.

  15. Single-Ion Magnetic Anisotropy and Isotropic Magnetic Couplings in the Metal-Organic Framework Fe2(dobdc)

    E-Print Network [OSTI]

    are here assessed with quantum chemical calculations performed on a finite size cluster. It is shown.16 The structure of this compound consists of high-spin FeII ions arranged in a helical pattern along columns at the intersection of three hexagonal pores. As synthesized, each FeII ion is hexacoordinate; five coordination sites

  16. Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

    E-Print Network [OSTI]

    with a considerably higher enthalpy of adsorption for dinitrogen than for methane, based on strong selective back methane-rich gases. This is an extraordinarily difficult separation based on physical properties alone,*,, and Laura Gagliardi*,, Department of Chemical and Biomolecular Engineering, University of California

  17. Computational Design of Metal-Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane

    E-Print Network [OSTI]

    densification strategies such as compressed natural gas (CNG) (250 bar) or liquefied natural gas (LNG) (111 K applications. 1. INTRODUCTION Natural gas (NG), which is mainly composed of methane, is an attractive midterm widely adopted. Therefore, alternative densification strategies such as adsorbed natural gas (ANG

  18. Synthesis and Characterization of Iso-Reticular Metal-Organic Frameworks and Their Applications for Gas Separations 

    E-Print Network [OSTI]

    Yoo, Yeonshick

    2011-10-21

    , such as the fabrication of MOF thin films and membranes for gas separations. This is mainly due to the challenges associated with relatively difficult heterogeneous nucleation (seeding) and growth of MOFs on supports, and crack formation compared to their counterparts...

  19. Enhanced isosteric heat, selectivity, and uptake capacity of CO2 adsorption in a metal-organic framework by

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    attracted signicant interest due to their potential to be applied in hydrogen storage,1 carbon dioxide capture,2 and O2/N2 gas separation.3 In particular, selective and reversible capture of carbon dioxide. Industrial ue gas contains not only carbon dioxide but also other gases, and its composition is dependent

  20. Room temperature synthesis of metal-organic frameworks: MOF-5, MOF-74, MOF-177, MOF-199, and IRMOF-0

    E-Print Network [OSTI]

    Yaghi, Omar M.

    of their gas adsorption properties for hydro- gen/methane storage, carbon dioxide capture, gas separations cubic topology as MOF-5, has been synthesized from acetylenedicarboxylic acid using this method properties to better understand how to use MOFs for these applications.9 The synthesis of MOFs is frequently

  1. Size-Selective Lewis Acid Catalysis in a Microporous Metal-Organic Framework with Exposed Mn2+

    E-Print Network [OSTI]

    . Herein, we show that compound 1 indeed catalyzes the cyanosilylation of aromatic aldehydesandketones tetrazolate ligands, with a sixth methanol ligand that projects into the pore present only 83% of the time experiments employed a 1:2 molar ratio of selected aromatic aldehydes and cyanotrimethylsilane

  2. Metal-Organic Frameworks Provide Large Negative Thermal Expansion Behavior Sang Soo Han and William A. Goddard III*

    E-Print Network [OSTI]

    Goddard III, William A.

    such as casting and injection moldings, where contractions occurring upon cooling to operating temper- atures can cause fracture or defects and change the performance. A few materials (water, quartz, and zeolite) have

  3. Defect Creation by Linker Fragmentation in Metal-Organic Frameworks and Its Effects on Gas Uptake Properties

    E-Print Network [OSTI]

    range of applications, including but not limited to gas storage,7-10 gas separations,11-14 catalysis,15, thereby increasing the capacity of MOFs, particularly for gas storage purposes. Additionally volumes, with concomitant damage to MOF capacities for gas storage. Alternatively, mixed-linker approach

  4. Control over Catenation in Pillared Paddlewheel Metal-Organic Framework Materials via Solvent-Assisted Linker Exchange

    E-Print Network [OSTI]

    of potential applications, such as gas storage and separation,3,4 sensing,5,6 and catalysis.7 In many MOF, they are typically preferred in applications, such as chemical catalysis7 and high-pressure gas storage.4 While

  5. High-Throughput Screening of Mg-Functionalized Metal-Organic Frameworks for Hydrogen Storage near Room Temperature

    E-Print Network [OSTI]

    Colón, Yamil J.; Fairen-Jimenez, David; Wilmer, Christopher E.; Snurr, Randall Q.

    2014-01-01

    The hydrogen storage capabilities of 18,383 porous crystalline structures possessing various degrees of Mg functionalization and diverse physical properties were assessed through combined grand canonical Monte Carlo (GCMC) and quantum mechanical...

  6. DOI: 10.1002/chem.201003376 A Highly Porous MetalOrganic Framework: Structural Transformations of a

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    with supercritical CO2 and freeze-drying adsorb much greater amounts of gases than those activated by thermal or room, such as room-temperature evac- uation, supercritical CO2 drying, and high temperature evacuation, to afford SNU

  7. Enhanced Gas Sorption Properties and Unique Behavior toward Liquid Water in a Pillared-Paddlewheel Metal-Organic Framework

    E-Print Network [OSTI]

    knowledge, is a record value for MOFs activated without resorting to supercritical CO2 drying.26 Such high

  8. Selective Binding of O2 over N2 in a Redox-Active Metal-Organic Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantity of NaturalDukeWakefieldSulfateSciTechtail.Theory ofDidDevelopment Top Scientific Impact Since itsimpact / selectedwith Open

  9. Effect of landfill leachate organic acids on trace metal adsorption by kaolinite

    SciTech Connect (OSTI)

    Schroth, B.; Garrison, Sposito

    1997-02-01

    Hexanoic (hex) and fulvic acid (FA), representing early and later stages of landfill leachate evolution, were examined for influence on trace metal adsorption by a poorly crystallized kaolinite (KGa-2). Our experiments represented a model approach to examine possible reaction mechanisms in an environmentally important ternary metal-ligand-mineral surface system. Batch experiments were conducted in 0.01 mol kg(-1) NaClO4 at pH 3-8. Concentrations of metals (Cu, Cd, and Pb) and ligands were representative of those found typically in groundwater immediately downgradient of a landfill. The presence of FA resulted in enhancement of metal adsorption below pH 5, whereas the presence of hex produced no significant net change in metal uptake. Measured surface charge properties of KGa-2 were combined with binary and ternary system data in constructing a quantitative model of the system. The simple combination of binary system results was not effective in predicting the observed ternary system behavior. In both ternary systems, the addition of ternary surface complexes (TSCs) to the models resulted in a satisfactory fit to the data. Our work suggests the strong possibility that TSC involvement in surface reactions of natural adsorbents may be a useful concept.

  10. New electrolyte systems for capillary zone electrophoresis of metal cations and non-ionic organic compounds

    SciTech Connect (OSTI)

    Shi, Y.

    1995-06-19

    Excellent separations of metal ions can be obtained very quickly by capillary electrophoresis provided a weak complexing reagent is incorporated into the electrolyte to alter the effective mobilities of the sample ions. Indirect photometric detection is possible by also adding a UV-sensitive ion to the electrolyte. Separations are described using phthalate, tartrate, lactate or hydroxyisobutyrate as the complexing reagent. A separation of twenty-seven metal ions was achieved in only 6 min using a lactate system. A mechanism for the separation of lanthanides is proposed for the hydroxyisobutyrate system.

  11. Fabrication and characterization of combined metallic nanogratings and ITO electrodes for organic photovoltaic cells

    E-Print Network [OSTI]

    Schreiber, Frank

    photovoltaic cells D.A. Gollmer a,,1 , F. Walter a,1 , C. Lorch a , J. Novák a,b , R. Banerjee a , J. Dieterle Central European Institute of Technology, Masaryk University, Kamenice 5, CZ-62500 Brno, Czech Republic c Organic photovoltaics GISAXS a b s t r a c t Organic photovoltaic devices are interesting alternatives

  12. Highly stable and high power efficiency tandem organic light-emitting diodes with transition metal oxide-based charge generation layers

    E-Print Network [OSTI]

    Demir, Hilmi Volkan

    efficiency improvement Transition metal oxide a b s t r a c t Tandem organic light-emitting diodes (OLEDs. Ó 2015 Elsevier B.V. All rights reserved. 1. Introduction Organic light-emitting diodes (OLEDs) [1 displays and lighting panels. However, before mass production of OLEDs for the consumer market can start

  13. Framework Programme for Research

    E-Print Network [OSTI]

    Framework Programme for Research on Organic Production and Consumption 2010­2012 Centre for Research on Organic Production and Consumption 2010­2012 1 Preface The interest in organic products (Organic Agriculture ­ Production and Consumption. Frame- work Programme for Research 2007­2009; CUL, 2007

  14. Metastable interwoven mesoporous metal-organic frame-Yabing He, Zhiyong Guo, Shengchang Xiang,

    E-Print Network [OSTI]

    Hyde, Stephen

    on the metal ions and activation profiles. The most stable UTSA-28a-Cu exhibits high gas storage for their fascinating structures but more importantly for their diverse applica- tions in gas storage and separation, catalysis, sensing and drug delivery. 1,2 The establishment

  15. Metal inks

    DOE Patents [OSTI]

    Ginley, David S; Curtis, Calvin J; Miedaner, Alex; van Hest, Marinus Franciscus Antonius Maria; Kaydanova, Tatiana

    2014-02-04

    Self-reducing metal inks and systems and methods for producing and using the same are disclosed. In an exemplary embodiment, a method may comprise selecting metal-organic (MO) precursor, selecting a reducing agent, and dissolving the MO precursor and the reducing agent in an organic solvent to produce a metal ink that remains in a liquid phase at room temperature. Metal inks, including self-reducing and fire-through metal inks, are also disclosed, as are various applications of the metal inks.

  16. Harnessing Chemical Raman Enhancement for Understanding Organic Adsorbate Binding on Metal Surfaces

    E-Print Network [OSTI]

    Zayak, Alexey

    2014-01-01

    P. J. ; Neaton, J. B. Chemical Raman Enhancement of OrganicJ. ; Zhao, K. ; Zhang, Z. Chemical contribution to Surface-the Molecule-Surface chemical coupling in SERS. J. Am. Chem.

  17. Design and implementation of a continuous improvement framework, focusing on material and information flow, for the manufacturing of organic photovoltaics

    E-Print Network [OSTI]

    Gogineni, Susheel Teja

    2011-01-01

    Konarka Technologies is an organic photo voltaic solar panel manufacturing startup and is currently in the process of ramping up their production volumes. The MIT team has worked on numerous improvement activities that ...

  18. The transformation of organic amines by transition metal cluster compounds: Progress report

    SciTech Connect (OSTI)

    Adams, R.D.

    1994-11-01

    Research during the current award period has covered several related topics which have emerged and grown as a consequence of the various discoveries that have been made during this award period. They have been divided into the following subsections for clarity and emphasis: The activation of tertiary amines by osmium cluster complexes; CH bond activation and ring opening of a nitrogen containing strained ring heterocycle by an osmium cluster complex; Ring opening of cyclic thioethers; cyclooligomerization of Thietanes; Studies of the cyclobutyne ligand; Insertion of an alkynes into metal-metal bonds; and Energy storage in metal clusters. A summary of the results of these studies is given in the following sections of this report. These studies have resulted in 50 scientific publications over the last three years and details of their studies beyond that given in the following sections can be found in those reports. All of these reports are listed in the final section of this report by the author`s names, title and journal citation.

  19. Trace metal contamination of waters, sediments, and organisms of the Swan Lake area of Galveston Bay 

    E-Print Network [OSTI]

    Park, Junesoo

    1995-01-01

    , mussel, snail, crab, fish, shrimp, and spartina) in the area. Sediments and organisms were analyzed for total Ag, Al, As, Cd, Cu, Fe, Hg, Mn, Ni, Pb, Se, Sn, and Zn. Water samples were analyzed for Cd, Cu, Fe, Mn, and Sn. The variabilities and geographic...

  20. ZnO light-emitting diode grown by plasma-assisted metal organic chemical vapor deposition

    SciTech Connect (OSTI)

    Xu, W.Z.; Ye, Z.Z.; Zeng, Y.J.; Zhu, L.P.; Zhao, B.H.; Jiang, L.; Lu, J.G.; He, H.P.; Zhang, S.B. [State Key Laboratory of Silicon Materials, Zhejiang University, Hangzhou 310027 (China); National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

    2006-04-24

    We report a breakthrough in fabricating ZnO homojunction light-emitting diode by metal organic chemical vapor deposition. Using NO plasma, we are able to grow p-type ZnO thin films on n-type bulk ZnO substrates. The as-grown films on glass substrates show hole concentration of 10{sup 16}-10{sup 17} cm{sup -3} and mobility of 1-10 cm{sup 2} V{sup -1} s{sup -1}. Room-temperature photoluminescence spectra reveal nitrogen-related emissions. A typical ZnO homojunction shows rectifying behavior with a turn-on voltage of about 2.3 V. Electroluminescence at room temperature has been demonstrated with band-to-band emission at I=40 mA and defect-related emissions in the blue-yellow spectrum range.

  1. In situ metal-organic chemical vapor deposition atomic-layer deposition of aluminum oxide on GaAs using trimethyaluminum

    E-Print Network [OSTI]

    In situ metal-organic chemical vapor deposition atomic-layer deposition of aluminum oxide on Ga 26 June 2008; published online 21 July 2008 In situ atomic-layer deposition ALD of Al2O3 on p­4 Recently, many ex situ methods such as atomic-layer deposition ALD of high-k on GaAs have achieved success

  2. Cognitive decision errors and organization vulnerabilities in nuclear power plant safety management: Modeling using the TOGA meta-theory framework

    SciTech Connect (OSTI)

    Cappelli, M.; Gadomski, A. M.; Sepiellis, M.; Wronikowska, M. W.

    2012-07-01

    In the field of nuclear power plant (NPP) safety modeling, the perception of the role of socio-cognitive engineering (SCE) is continuously increasing. Today, the focus is especially on the identification of human and organization decisional errors caused by operators and managers under high-risk conditions, as evident by analyzing reports on nuclear incidents occurred in the past. At present, the engineering and social safety requirements need to enlarge their domain of interest in such a way to include all possible losses generating events that could be the consequences of an abnormal state of a NPP. Socio-cognitive modeling of Integrated Nuclear Safety Management (INSM) using the TOGA meta-theory has been discussed during the ICCAP 2011 Conference. In this paper, more detailed aspects of the cognitive decision-making and its possible human errors and organizational vulnerability are presented. The formal TOGA-based network model for cognitive decision-making enables to indicate and analyze nodes and arcs in which plant operators and managers errors may appear. The TOGA's multi-level IPK (Information, Preferences, Knowledge) model of abstract intelligent agents (AIAs) is applied. In the NPP context, super-safety approach is also discussed, by taking under consideration unexpected events and managing them from a systemic perspective. As the nature of human errors depends on the specific properties of the decision-maker and the decisional context of operation, a classification of decision-making using IPK is suggested. Several types of initial situations of decision-making useful for the diagnosis of NPP operators and managers errors are considered. The developed models can be used as a basis for applications to NPP educational or engineering simulators to be used for training the NPP executive staff. (authors)

  3. Carborane-based metalorganic frameworks as highly selective sorbents for CO2 over methane

    E-Print Network [OSTI]

    (PSA) are attractive due to their low cost and high energy efficiency.1 High CO2 selectivityCarborane-based metal­organic frameworks as highly selective sorbents for CO2 over methane Youn Article on the web 15th July 2008 DOI: 10.1039/b805785k Separation of CO2/CH4 mixtures was studied

  4. De novo synthesis of a metalorganic framework material featuring ultrahigh surface area and gas

    E-Print Network [OSTI]

    . Among the many potential applications that can be extrapolated from these properties are gas storage4 high gas storage capacities and one of the highest reported surface areas to date. ResultsDe novo synthesis of a metal­organic framework material featuring ultrahigh surface area and gas

  5. SEME FRAMEWORK

    Energy Science and Technology Software Center (OSTI)

    003284MLTPL00 Sequentially Executed Model Evaluation Framework  https://software.sandia.gov/svn/teva/canary 

  6. Journal of Light Emitting Diodes Vol 2 N0 1, April 2010 1 Abstract--In metal organic vapor phase epitaxy we developed

    E-Print Network [OSTI]

    Wetzel, Christian M.

    Journal of Light Emitting Diodes Vol 2 N0 1, April 2010 1 Abstract-- In metal organic vapor phase epitaxy we developed GaInN/GaN quantum well material suitable for 500 ­ 580 nm light emitting diodes at longer wavelengths. Index Terms-- a-plane GaN, GaInN, Green light emitting diode, m-plane GaN I

  7. Enhancement of optical absorption in thin-film organic solar cells through the excitation of plasmonic modes in metallic gratings

    E-Print Network [OSTI]

    Fan, Shanhui

    Enhancement of optical absorption in thin-film organic solar cells through the excitation.1063/1.3377791 Thin-film organic solar cells OSCs are a promising candidate for low-cost energy conversion.1­6 However 2010 We theoretically investigate the enhancement of optical absorption in thin-film organic solar

  8. Separation of CO2 from CH4 Using Mixed-Ligand Metal-Organic Youn-Sang Bae,

    E-Print Network [OSTI]

    , natural gas must comply with strict CO2 concentration limits, as low as 2%.1,2,5 For the separation of CO2 from natural gas, several technolo- gies, such as absorption, cryogenic distillation, membrane potential applications in separations, sensing, gas storage, and catalysis.15­17 MOFs consist of metal

  9. Hyperpolarized 129Xe Nuclear Magnetic Resonance Studies of Isoreticular Metal-Organic Shane Pawsey,* Igor Moudrakovski, and John Ripmeester

    E-Print Network [OSTI]

    Yaghi, Omar M.

    such as catalysis, molecular separation, and gas storage.3,4 The ability to functionalize the organic linking groups group linking positions 2 and 3. The rational design of next-generation gas storage materials requires

  10. Mixed-Ligand MetalOrganic Frameworks with Large Pores: Gas Sorption Properties and Single-Crystal-to-Single-Crystal Transformation on Guest

    E-Print Network [OSTI]

    Paik Suh, Myunghyun

    of CO2 from a gaseous mixture is important because CO2 gas is a major source of greenhouse gas emissions temperature storage data are far less than 1% (0.62 wt%).[24] The highest CO2 uptake data reported so far% (total) at 77 K and 70 bar) with high isosteric heat (7.74 kJmolŔ1 ), and high CO2 adsorption capacity

  11. Improving the Power Conversion Efficiency of Ultrathin Organic Solar Cells by Incorporating Plasmonic Effects of Spheroidal Metallic Nanoparticles

    E-Print Network [OSTI]

    Park, Namkyoo

    Improving the Power Conversion Efficiency of Ultrathin Organic Solar Cells by Incorporating be exploited to achieve efficient harvesting of solar energy. Notably, the incorporation of plasmonic effects can allow the light harvesting capability of a solar cell to be maintained even as the thickness

  12. Fluorocarbon Adsorption in Hierarchical Porous Frameworks

    SciTech Connect (OSTI)

    Motkuri, Radha K.; Annapureddy, Harsha V.; Vijayakumar, M.; Schaef, Herbert T.; Martin, P F.; McGrail, B. Peter; Dang, Liem X.; Krishna, Rajamani; Thallapally, Praveen K.

    2014-07-09

    The adsorption behavior of a series of fluorocarbon derivatives was examined on a set of microporous metal organic framework (MOF) sorbents and another set of hierarchical mesoporous MOFs. The microporous M-DOBDC (M = Ni, Co) showed a saturation uptake capacity for R12 of over 4 mmol/g at a very low relative saturation pressure (P/Po) of 0.02. In contrast, the mesoporous MOF MIL-101 showed an exceptionally high uptake capacity reaching over 14 mmol/g at P/Po of 0.4. Adsorption affinity in terms of mass loading and isosteric heats of adsorption were found to generally correlate with the polarizability of the refrigerant with R12 > R22 > R13 > R14 > methane. These results suggest the possibility of exploiting MOFs for separation of azeotropic mixtures of fluorocarbons and use in eco-friendly fluorocarbon-based adsorption cooling and refrigeration applications.

  13. Enterprise Risk Management Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Homesum_a_epg0_fpd_mmcf_m.xls" ,"Available from WebQuantityBonneville Power Administration would like submitKansasCommunities EnergyU.S.Engineering Metal(2) Cu (3)Enrico RossitheFramework

  14. Reversible photodeposition and dissolution of metal ions

    DOE Patents [OSTI]

    Foster, Nancy S. (Boulder, CO); Koval, Carl A. (Golden, CO); Noble, Richard D. (Boulder, CO)

    1994-01-01

    A cyclic photocatalytic process for treating waste water containing metal and organic contaminants. In one embodiment of the method, metal ions are photoreduced onto the photocatalyst and the metal concentrated by resolubilization in a smaller volume. In another embodiment of the method, contaminant organics are first oxidized, then metal ions removed by photoreductive deposition. The present invention allows the photocatalyst to be recycled until nearly complete removal of metal ions and organic contaminants is achieved.

  15. Relaxation and critical strain for maximum In incorporation in AlInGaN on GaN grown by metal organic vapour phase epitaxy

    SciTech Connect (OSTI)

    Reuters, Benjamin; Finken, M.; Wille, A.; Kalisch, H.; Vescan, A.; Hollaender, B.; Heuken, M.

    2012-11-01

    Quaternary AlInGaN layers were grown on conventional GaN buffer layers on sapphire by metal organic vapour phase epitaxy at different surface temperatures and different reactor pressures with constant precursor flow conditions. A wide range in compositions within 30-62% Al, 5-29% In, and 23-53% Ga was covered, which leads to different strain states from high tensile to high compressive. From high-resolution x-ray diffraction and Rutherford backscattering spectrometry, we determined the compositions, strain states, and crystal quality of the AlInGaN layers. Atomic force microscopy measurements were performed to characterize the surface morphology. A critical strain value for maximum In incorporation near the AlInGaN/GaN interface is presented. For compressively strained layers, In incorporation is limited at the interface as residual strain cannot exceed an empirical critical value of about 1.1%. Relaxation occurs at about 15 nm thickness accompanied by strong In pulling. Tensile strained layers can be grown pseudomorphically up to 70 nm at a strain state of 0.96%. A model for relaxation in compressively strained AlInGaN with virtual discrete sub-layers, which illustrates the gradually changing lattice constant during stress reduction is presented.

  16. Low-temperature growth and orientational control in RuO{sub 2} thin films by metal-organic chemical vapor deposition

    SciTech Connect (OSTI)

    Bai, G.R.; Wang, A.; Foster, C.M.; Vetrone, J.; Patel, J.; Wu, X.

    1996-08-01

    For growth temperatures in the range of 275 C to 425 C, highly conductive RuO{sub 2} thin films with either (110)- or (101)-textured orientations have been grown by metal-organic chemical vapor deposition (MOCVD) on both SiO{sub 2}/Si(001) and Pt/Ti/SiO{sub 2}/Si(001) substrates. Both the growth temperature and growth rate were used to control the type and degree of orientational texture of the RuO{sub 2} films. In the upper part of this growth temperature range ({approximately} 350 C) and at a low growth rate (< 30 {angstrom}/min.), the RuO{sub 2} films favored a (110)-textured. In contrast, at the lower part of this growth temperature range ({approximately} 300 C) and at a high growth rate (> 30 {angstrom}/min.), the RuO{sub 2} films favored a (101)-textured. In contrast, a higher growth temperatures (> 425 C) always produced randomly-oriented polycrystalline films. For either of these low-temperature growth processes, the films produced were crack-free, well-adhered to the substrates, and had smooth, specular surfaces. Atomic force microscopy showed that the films had a dense microstructure with an average grain size of 50--80 nm and a rms. surface roughness of {approximately} 3--10 nm. Four-probe electrical transport measurements showed that the films were highly conductive with resistivities of 34--40 {micro}{Omega}-cm ({at} 25 C).

  17. The geography of strategy : an exploration of alternative frameworks for transportation infrastructure strategy development

    E-Print Network [OSTI]

    Dunn, Travis P

    2010-01-01

    This thesis introduces the notion of a strategy development framework for transportation infrastructure systems. A strategy development framework has several dimensions: the organizations that own.infrastructure, the ...

  18. Computational Design of Metal Ion Sequestering Agents

    SciTech Connect (OSTI)

    Hay, Benjamin P.; Rapko, Brian M.

    2005-06-15

    Organic ligands that exhibit a high degree of metal ion recognition are essential precursors for developing separation processes and sensors for metal ions. Since the beginning of the nuclear era, much research has focused on discovering ligands that target specific radionuclides. Members of the Group 1A and 2A cations (e.g., Cs, Sr, Ra) and the f-block metals (actinides and lanthanides) are of primary concern to DOE. Although there has been some success in identifying ligand architectures that exhibit a degree of metal ion recognition, the ability to control binding affinity and selectivity remains a significant challenge. The traditional approach for discovering such ligands has involved lengthy programs of organic synthesis and testing that, in the absence of reliable methods for screening compounds before synthesis, have resulted in much wasted research effort. This project seeks to enhance and strengthen the traditional approach through computer-aided design of new and improved host molecules. Accurate electronic structure calculations are coupled with experimental data to provide fundamental information about ligand structure and the nature of metal-donor group interactions (design criteria). This fundamental information then is used in a molecular mechanics model (MM) that helps us rapidly screen proposed ligand architectures and select the best members from a set of potential candidates. By using combinatorial methods, molecule building software has been developed that generates large numbers of candidate architectures for a given set of donor groups. The specific goals of this project are: • further understand the structural and energetic aspects of individual donor group- metal ion interactions and incorporate this information within the MM framework • further develop and evaluate approaches for correlating ligand structure with reactivity toward metal ions, in other words, screening capability • use molecule structure building software to generate large numbers of candidate ligand architectures for given sets of donor groups • screen candidates and identify ligand architectures that will exhibit enhanced metal ion recognition. These new capabilities are being applied to ligand systems identified under other DOEsponsored projects where studies have suggested that modifying existing architectures will lead to dramatic enhancements in metal ion binding affinity and selectivity. With this in mind, we are collaborating with Professors R. T. Paine (University of New Mexico), K. N. Raymond (University of California, Berkeley), and J. E. Hutchison (University of Oregon), and Dr. B. A. Moyer (Oak Ridge National Laboratory) to obtain experimental validation of the predicted new ligand structures. Successful completion of this study will yield molecular-level insight into the role that ligand architecture plays in controlling metal ion complexation and will provide a computational approach to ligand design.

  19. Tuning Reactivity and Electronic Properties through Ligand Reorganization within a Cerium Heterobimetallic Framework

    SciTech Connect (OSTI)

    Robinson, Jerome R.; Gordon, Zachary; Booth, Corwin H.; Carroll, Patrick J.; Walsh, Patrick J.; Schelter, Eric J.

    2014-06-24

    Cerium compounds have played vital roles in organic, inorganic, and materials chemistry due to their reversible redox chemistry between trivalent and tetravalent oxidation states. However, attempts to rationally access molecular cerium complexes in both oxidation states have been frustrated by unpredictable reactivity in cerium(III) oxidation chemistry. Such oxidation reactions are limited by steric saturation at the metal ion, which can result in high energy activation barriers for electron transfer. An alternative approach has been realized using a rare earth/alkali metal/1,1'-BINOLate (REMB) heterobimetallic framework, which uses redox-inactive metals within the secondary coordination sphere to control ligand reorganization. The rational syntheses of functionalized cerium(IV) products and a mechanistic examination of the role of ligand reorganization in cerium(III) oxidation are presented.

  20. The influence of pressure on the photoluminescence properties of a terbium-adipate framework

    SciTech Connect (OSTI)

    Spencer, Elinor C.; Zhao, Jing; Ross, Nancy L.; Andrews, Michael B.; Surbella, Robert G.; Cahill, Christopher L.

    2013-06-15

    The influence of pressure (over the 0–4.7 GPa range) on the photoluminescence emissions and crystal structure of the known 3D terbium-adipate metal-organic framework material Tb-GWMOF6 has been evaluated by high-pressure single-crystal X-ray diffraction and spectroscopic techniques. The results from this study show that this complex lanthanide framework structure undergoes three phase transitions within the 0–4 GPa pressure range that involve alterations in the number of symmetry independent Tb{sup 3+} ion sites within the crystal lattice. These pressure induced modifications to the structure of Tb-GWMOF6 lead to pronounced changes in the profiles of the {sup 5}D{sub 4}?{sup 7}F{sub 5} emission spectra of this complex. - Graphical abstract: The influence of pressure on the structure and photoluminescence emissions of a 3D terbium-adipate framework. - Highlights: • High-pressure luminescence spectra for a Tb framework were collected. • High-pressure single-crystal XRD experiments were conducted with the Tb Framework. • The framework undergoes two pressure-induced phase transitions. • The three phases of the material show different photoluminescence behaviour.

  1. Multi-scale framework for the accelerated design of high-efficiency...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Multi-scale framework for the accelerated design of high-efficiency organic photovoltaic cells Organic and hybrid organicinorganic solar cells (OSC) offer a promising low-cost...

  2. Preparation and Exceptional Lithium Anodic Performance of Porous Carbon-Coated ZnO Quantum Dots Derived from a Metal-Organic

    E-Print Network [OSTI]

    Park, Byungwoo

    batteries. Lithium ion batteries (LIBs), a fast-developing technology area in electric energy storage be used in LIBs. As an example, metal oxides can potentially be substituted for graphite (370 mA h g-1

  3. Enterprise Risk Management Framework

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Framework The Enterprise Risk Management (ERM) framework includes four steps: identify the risks, determine the probability and impact of each one, identify controls that are...

  4. Sustainability Framework 1 Queen's University

    E-Print Network [OSTI]

    Fletcher, Robin

    Sustainability Framework 1 Queen's University Sustainability Strategic Framework #12;Sustainability Framework 2 Contents Introduction .................................................................................................................................................. 2 Queen's Sustainability Mission

  5. [(CH3)4N][(C5H5NH)0.8((CH3)3NH)0.2]U2Si9O23F4 (USH-8): An Organically Templated Open-Framework Uranium Silicate

    E-Print Network [OSTI]

    Wang, Xiqu

    -Framework Uranium Silicate Xiqu Wang, Jin Huang, and Allan J. Jacobson* Department of Chemistry, Uni pyramids we obtained also a number of open-framework uranium silicates.18,19 These new compounds were-framework uranium fluorosilicate [(CH3)4N][(C5H5NH)0.8((CH3)3NH)0.2]U2Si9O23F4 (USH- 8) that has been synthesized

  6. Study of Device Physics and Active Layer Morphology in Polymer-Fullerene Based Solar Cells: The Role of Vertical Phase Segregation and Organic/Metal Interface

    E-Print Network [OSTI]

    Zhang, Guangye

    2015-01-01

    A. J. Polymer Photovoltaic Cells: Enhanced Efficiencies viaProcessable Polymer Photovoltaic Cells by Self-OrganizationEfficiency of a Polymer Photovoltaic Cell in a Diffusive

  7. Study of Device Physics and Active Layer Morphology in Polymer-Fullerene Based Solar Cells: The Role of Vertical Phase Segregation and Organic/Metal Interface

    E-Print Network [OSTI]

    Zhang, Guangye

    2015-01-01

    Charge Carrier Mobility and Solar Cell Performance. Org.Solution-Processed Polymer Solar Cells Based on CrosslinkedProcessed “Bilayer” Organic Solar Cells. Adv. Mater. 2011,

  8. Heavy metal contamination in highway soils. Comparison of Corpus Christi, Texas and Cincinnati, Ohio shows organic matter is key to mobility

    E-Print Network [OSTI]

    Maynard, J. Barry

    Heavy metal contamination in highway soils. Comparison of Corpus Christi, Texas and Cincinnati and Cincinnati, Ohio was measured to as- sess the degree of contamination such soils contain and the likelihood that this contamination can be remobilized. High values of Ba, Cu, Pb, and Zn can be attributed to anthropogenic effects

  9. Microscale Laser Shock Processing (LSP) of Metal Thin Films Wenwu Zhang*

    E-Print Network [OSTI]

    Yao, Y. Lawrence

    (organic paint, tape, or thin metallic foil), and the coating is instantaneously vaporized and evolves

  10. Root-induced Changes in Metal Speciation in the Rhizosphere and

    E-Print Network [OSTI]

    Sparks, Donald L.

    , and metal complexation with organic acids affected re-precipitation products. Spectromicroscopy was used

  11. Metal aminoboranes

    DOE Patents [OSTI]

    Burrell, Anthony K.; Davis, Benjamin J.; Thorn, David L.; Gordon, John C.; Baker, R. Thomas; Semelsberger, Troy Allen; Tumas, William; Diyabalanage, Himashinie Vichalya Kaviraj; Shrestha, Roshan P.

    2010-05-11

    Metal aminoboranes of the formula M(NH.sub.2BH.sub.3).sub.n have been synthesized. Metal aminoboranes are hydrogen storage materials. Metal aminoboranes are also precursors for synthesizing other metal aminoboranes. Metal aminoboranes can be dehydrogenated to form hydrogen and a reaction product. The reaction product can react with hydrogen to form a hydrogen storage material. Metal aminoboranes can be included in a kit.

  12. Post-Assembly Atomic Layer Deposition of Ultrathin Metal-Oxide Coatings Enhances the Performance of an Organic Dye-Sensitized

    E-Print Network [OSTI]

    costs, dye-sensitized (molecule- sensitized) solar cells (DSCs) are among the most promising third-generation photovoltaic technologies.1-5 Impressive photovoltaic performance has been obtained using a variety of organic

  13. Organizational images : towards a model of organizations

    E-Print Network [OSTI]

    Krishnan, Neel

    2012-01-01

    This study develops a general theoretical framework for the analysis of organizational behavior by focusing on the notion that organizations develop unique information-processing frameworks, which it labels "organizational ...

  14. Transition Metal Nutrition: A Balance Between Deficiency and Toxicity

    E-Print Network [OSTI]

    Hamel, Patrice

    333 Transition Metal Nutrition: A Balance Between Deficiency and Toxicity CHAPTER 10 CHAPTER CONTENTS I. Introduction 334 II. Components of the metal homeostasis network 335 A. Metal transporters 335 B. Metal chelation 349 C. Differences with other photosynthetic organisms 352 III. Metal tolerance

  15. Electronic structure of metallic glasses

    SciTech Connect (OSTI)

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (..delta..H) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides.

  16. Silicone metalization

    DOE Patents [OSTI]

    Maghribi, Mariam N. (Livermore, CA); Krulevitch, Peter (Pleasanton, CA); Hamilton, Julie (Tracy, CA)

    2008-12-09

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  17. Synthesis of framework isomer MOFs containing zinc and 4-tetrazolyl benzenecarboxylic acid via a structure directing solvothermal approach

    DOE Public Access Gateway for Energy & Science Beta (PAGES Beta)

    Ordonez, Carlos; Kinnibrugh, Tiffany L.; Xu, Hongwu; Lindline, Jennifer; Timofeeva, Tatiana; Wei, Qiang

    2015-04-02

    The solvothermal synthesis of framework isomers was carried out using the hybrid carboxylate and tetrazolate functional ligand, 4-tetrazolyl benzenecarboxylic acid (H?TBC, TBC = 4-tetrazolyl benzenecarboxylate) and zinc. H?TBC was also synthesized with the solvothermal approach, and is referred herein as structure 1. Using single-crystal X-ray diffraction, we found that the tetrazolate groups of TBC show an unusual “opposite-on” coordination mode with zinc. Three previously characterized metal-organic frameworks (MOFs) were obtained by systematically changing the solvents of the H?TBC-Zn reaction, (1) ZnTBC, 2, which has a non-porous structure; (2) Zn?(TBC)?(H2O), 3, which has an amphiphilic pore structure and (3) Zn?(TBC)?{guest}, 4,more »which is porous and has channels containing uncoordinated N heteroatoms. Fluorescence spectra of 4 reveal a strong blue emission mainly from the TBC ligands.« less

  18. Human choice and climate change. Volume 1: The societal framework

    SciTech Connect (OSTI)

    Rayner, S.; Malone, E.L.

    1997-12-31

    Foreward: Preface; Introduction; Science and decisionmaking; Population and climate change; Human needs and wants; Cultural discourses; Institutional frameworks for political action; and Sponsoring organizations, International Advisory Board, and project participants.

  19. Sorption of colloids, organics, and metals onto gas-water interfaces: Transport mechanisms and potential remediation technology. 1998 annual progress report

    SciTech Connect (OSTI)

    Wan, J.; Tokunaga, T.K.

    1998-06-01

    'Although contaminant sorption at mineral surfaces has received much recognition as a major mechanism controlling contaminant behavior in subsurface environments, virtually no attention has been given to the possibility of contaminant sorption at gas-water interfaces. Moreover, no effort has yet been advanced to optimize such interactions for the purpose of facilitating in-situ remediation. Gas-water interfaces, unlike water-solid interfaces, are mobile. Therefore, associations of contaminants with gas-water interfaces can be very important not only in subsurface contaminant distributions, but also in contaminant transport, and potentially in remediation. The first objective of this research is to develop a quantitative understanding of interactions between contaminants and gas-water interfaces. The anticipated results will provide insights into the poorly understood phenomenon of contaminant interactions with the gas-water interface, and improve the current conceptual models of contaminant behavior in subsurface environments. The second purpose of this research is to explore the possibility of using surfactant stabilized microbubbles for in-situ remediation. Both pump-and-treat, and air sparging remediation methods are ineffective at displacing contaminants in zones which are advectively inaccessible. Stable microbubbles can migrate beyond preferential flow pathways and enter lower permeability zones by buoyant rise. The microbubbles can deliver oxygen and nutrients for promoting aerobic degradation of organic contaminants, and also deliver surfactants for emulsifying NAPLs.'

  20. LEDS Tool: Step-By-Step Guidance to a Long-Term Framework for...

    Open Energy Info (EERE)

    Guidance to a Long-Term Framework for Continuous Sustainable Development Cooperation AgencyCompany Organization: International Partnership on Mitigation and MRV Partner:...

  1. Hypercrosslinked Phenolic Polymers with Well Developed Mesoporous Frameworks

    SciTech Connect (OSTI)

    Zhang, Jinshui; Qiao, Zhenan; Mahurin, Shannon Mark; Jiang, Xueguang; Chai, Songhai; Lu, Hanfeng; Nelson, Kimberly M; Dai, Sheng

    2015-01-01

    A soft chemistry synthetic strategy based on a Friedel Crafts alkylation reaction is developed for the textural engineering of phenolic resin (PR) with a robust mesoporous framework to avoid serious framework shrinkage and maximize retention of organic functional moieties. By taking advantage of the structural benefits of molecular bridges, the resultant sample maintains a bimodal micro-mesoporous architecture with well-preserved organic functional groups, which is effective for carbon capture. Moreover, this soft chemistry synthetic protocol can be further extended to nanotexture other aromatic-based polymers with robust frameworks.

  2. Transferred metal electrode films for large-area electronic devices...

    Office of Scientific and Technical Information (OSTI)

    metal electrode films for large-area electronic devices The evaporation of metal-film gate electrodes for top-gate organic field-effect transistors (OFETs) limits the...

  3. Cooperation, the Craft Economy, and Metal Technology during the Bronze and Iron Ages in Central Anatolia

    E-Print Network [OSTI]

    Lehner, Joseph William

    2015-01-01

    A. , and N. H. Gale 2009 Metal Provenancing Using Isotopesof Early Mining and Metal Technologies in Anatolia. In,Verlag. Lehner, J.W. Metal Technology, Organization, and the

  4. Heavy metal movement in metal-contaminated soil profiles

    SciTech Connect (OSTI)

    Li, Zhenbin; Shuman, L.M.

    1996-10-01

    Heavy metal movement in soil profiles is a major environmental concern because even slow transport through the soil may eventually lead to deterioration of groundwater quality. In this study, three metal-contaminated soil (Fuquay, Dothan, and Clarendon) were selected from cropland were a high-metal flue dust had been applied annually for 6 years to raise soil pH, with application ending 4 years before sampling. One uncontaminated soil (Tifton) from the same physiographic area was also sampled as a control. Soil samples were collected in 15-cm increments from the surface to 105 cm in depth. Total contents of Zn, Cd, and Pb in the soils samples were determined. To better understand metal movement in relation to metal fractions in the soil profile, soil samples were also extracted sequentially for exchangeable (EXC), organic matter (OM), Mn oxide (MNO), amorphous Fe oxide (AFEO), crystalline Fe oxide (CFEO), and residual (RES) fractions. 35 refs., 6 figs., 2 tabs.

  5. Synthesis, structure and photoluminescence properties of amine-templated open-framework bismuth sulfates

    SciTech Connect (OSTI)

    Marri, Subba R.; Behera, J.N.

    2014-02-15

    Two organically-templated bismuth sulfates of the compositions, [C{sub 6}N{sub 2}H{sub 14}] [Bi(SO{sub 4}){sub 2}(NO{sub 3})], (1) and [C{sub 4}N{sub 2}H{sub 12}]{sub 4}[Bi{sub 4}(SO{sub 4}){sub 10}(H{sub 2}O){sub 4}], (2), with open architecture have been synthesized and their structures determined by single crystal X-ray diffraction. 1 has a corrugated layered structure with 8-membered aperture wherein the SO{sub 4} tetrahedra and the BiO{sub 8} polyhedra join together to form (4, 4) net sheets of the metal centers while 2 has a three-dimensional structure possessing 8- and 12-membered channels. Both the compounds show good fluorescence properties exhibiting blue luminescence. Time-resolved fluorescence behavior of 1 and 2 shows mean fluorescence life time of 0.9 and 1.0 ns, respectively. - Graphical abstract: Two open-framework bismuth sulfates with the layered and three-dimensional structures have been synthesized and characterized. Both the compounds show good fluorescence properties exhibiting blue luminescence. Display Omitted - Highlights: • Two organically-templated bismuth sulfates with open architecture have been synthesized and characterized. • One has a corrugated layered structure while the other one has a three-dimensional structure possessing channels. • They are novel in that open-framework three-dimensional main group metal sulfates are first to be reported. • They show good fluorescence properties exhibiting blue luminescence.

  6. Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

    SciTech Connect (OSTI)

    Arslan, Ilke; Dixon, David A.; Gates, Bruce C.; Katz, Alexander

    2015-09-30

    To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-the art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify ligands on the metals and their reactions; EXAFS spectroscopy and high-resolution STEM to determine cluster framework structures and changes resulting from reactant treatment and locations of metal atoms on support surfaces; X-ray diffraction crystallography to determine full structures of cluster-ligand combinations in the absence of a support, and TEM with tomographic methods to observe individual metal atoms and determine three-dimensional structures of catalysts. Electronic structure calculations were used to verify and interpret spectra and extend the understanding of reactivity beyond what is measurable experimentally.

  7. Dynamics of excitons and charges in organic materials and semiconducto...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    The seminar will report studies on excitons and charge carriers in conjugated polymers, covalent organic frameworks and semiconductor nanocrystals. These materials have...

  8. Framework theories in science

    E-Print Network [OSTI]

    Henderson, Leah

    2010-01-01

    This thesis consists of three papers on the nature of scientific theories and inference. In many cases, scientific theories can be regarded as organized into hierarchies, with higher levels sometimes called 'paradigms', ...

  9. Vitrification of organics-containing wastes

    DOE Patents [OSTI]

    Bickford, D.F.

    1995-01-01

    A process for stabilizing organics-containing waste materials and recovery metals therefrom, and a waste glass product made according to the process are described. Vitrification of wastes such as organic ion exchange resins, electronic components and the like can be accomplished by mixing at least one transition metal oxide with the wastes, and, if needed, glass formers to compensate for a shortage of silicates or other glass formers in the wastes. The transition metal oxide increases the rate of oxidation of organic materials in the wastes to improve the composition of the glass-forming mixture: at low temperatures, the oxide catalyzes oxidation of a portion of the organics in the waste; at higher temperatures, the oxide dissolves and the resulting oxygen ions oxidize more of the organics; and at vitrification temperatures, the metal ions conduct oxygen into the melt to oxidize the remaining organics. In addition, the transition metal oxide buffers the redox potential of the glass melt so that metals such as Au, Pt, Ag, and Cu separate form the melt in the metallic state and can be recovered. After the metals are recovered, the remainder of the melt is allowed to cool and may subsequently be disposed of. The product has good leaching resistance and can be disposed of in an ordinary landfill, or, alternatively, used as a filler in materials such as concrete, asphalt, brick and tile.

  10. Vitrification of organics-containing wastes

    DOE Patents [OSTI]

    Bickford, D.F.

    1997-09-02

    A process is described for stabilizing organics-containing waste materials and recovering metals therefrom, and a waste glass product made according to the process is also disclosed. Vitrification of wastes such as organic ion exchange resins, electronic components and the like can be accomplished by mixing at least one transition metal oxide with the wastes, and, if needed, glass formers to compensate for a shortage of silicates or other glass formers in the wastes. The transition metal oxide increases the rate of oxidation of organic materials in the wastes to improve the composition of the glass-forming mixture: at low temperatures, the oxide catalyzes oxidation of a portion of the organics in the waste; at higher temperatures, the oxide dissolves and the resulting oxygen ions oxidize more of the organics; and at vitrification temperatures, the metal ions conduct oxygen into the melt to oxidize the remaining organics. In addition, the transition metal oxide buffers the redox potential of the glass melt so that metals such as Au, Pt, Ag, and Cu separate from the melt in the metallic state and can be recovered. After the metals are recovered, the remainder of the melt is allowed to cool and may subsequently be disposed of. The product has good leaching resistance and can be disposed of in an ordinary landfill, or, alternatively, used as a filler in materials such as concrete, asphalt, brick and tile. 1 fig.

  11. An urban intervention : enabling frameworks

    E-Print Network [OSTI]

    Harrigan, Neil Patrick

    1993-01-01

    The relationship between design and the idea of a framework is essentially an attitude about ordering. A framework is an Intellectual proposition which can support a variety ideas, and in doing so, it provides a resolution ...

  12. A framework for digital watercolor 

    E-Print Network [OSTI]

    O'Brien, Patrick Michael

    2008-10-10

    This research develops an extendible framework for reproducing watercolor in a digital environment, with a focus on interactivity using the GPU. The framework uses the lattice Boltzmann method, a relatively new approach to fluid dynamics...

  13. Composite metal membrane

    DOE Patents [OSTI]

    Peachey, Nathaniel M. (Espanola, NM); Dye, Robert C. (Los Alamos, NM); Snow, Ronny C. (Los Alamos, NM); Birdsell, Stephan A. (Los Alamos, NM)

    1998-01-01

    A composite metal membrane including a first metal layer of Group IVB met or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof is provided together with a process for the recovery of hydrogen from a gaseous mixture including contacting a hydrogen-containing gaseous mixture with a first side of a nonporous composite metal membrane including a first metal of Group IVB metals or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof, and, separating hydrogen from a second side of the nonporous composite metal membrane.

  14. Composite metal membrane

    DOE Patents [OSTI]

    Peachey, N.M.; Dye, R.C.; Snow, R.C.; Birdsell, S.A.

    1998-04-14

    A composite metal membrane including a first metal layer of Group IVB met or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof is provided together with a process for the recovery of hydrogen from a gaseous mixture including contacting a hydrogen-containing gaseous mixture with a first side of a nonporous composite metal membrane including a first metal of Group IVB metals or Group VB metals, the first metal layer sandwiched between two layers of an oriented metal of palladium, platinum or alloys thereof, and, separating hydrogen from a second side of the nonporous composite metal membrane.

  15. Metals Production Requirements for Rapid Photovoltaics Deployment

    E-Print Network [OSTI]

    Kavlak, Goksin; Jaffe, Robert L; Trancik, Jessika E

    2015-01-01

    If global photovoltaics (PV) deployment grows rapidly, the required input materials need to be supplied at an increasing rate. In this paper, we quantify the effect of PV deployment levels on the scale of metals production. For example, we find that if cadmium telluride {copper indium gallium diselenide} PV accounts for more than 3% {10%} of electricity generation by 2030, the required growth rates for the production of indium and tellurium would exceed historically-observed production growth rates for a large set of metals. In contrast, even if crystalline silicon PV supplies all electricity in 2030, the required silicon production growth rate would fall within the historical range. More generally, this paper highlights possible constraints to the rate of scaling up metals production for some PV technologies, and outlines an approach to assessing projected metals growth requirements against an ensemble of past growth rates from across the metals production sector. The framework developed in this paper may be...

  16. Use of Transition Metal Forms in Separation of Lipid Components 

    E-Print Network [OSTI]

    Kulkarni, Sayali V

    2014-08-01

    AND MATERIALS ................................................................................. 16 3.1 Evaluation of Effectives of Free Forms of Transition Metal Ions to form Complexes with Olefinic Double Bond in an Organic- Aqueous Two-Phase System... ............................................... 24 4. RESULTS AND DISCUSSION .................................................................................. 26 4.1 Evaluation of Effectives of Transition Metal Ions to form Complexes with Olefinic Double Bond in an Organic-Aqueous Two- Phase...

  17. Computational Modeling of Self-organization of Dislocations and...

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Computational Modeling of Self-organization of Dislocations and Mesoscale Deformation of Metals Event Sponsor: Mathematics and Computing Science - LANS Seminar Start Date: Jun 19...

  18. Metal Hydrides

    Office of Energy Efficiency and Renewable Energy (EERE) Indexed Site

    AFDC Printable Version Share this resource Send a link to EERE: Alternative Fuels Data Center Home Page to someone by E-mail Share EERE: Alternative Fuels Data Center Home Page on Facebook Tweet about EERE: Alternative Fuels Data Center Home Page on Twitter Bookmark EERE: Alternative Fuels Data Center Home Page on Google Bookmark EERE: Alternative Fuels Data Center Home Page on Delicious RankADVANCED MANUFACTURING OFFICESpecial ReportProposal to changeNovemberEnergyMessage fromMetal

  19. Metal resistance sequences and transgenic plants

    DOE Patents [OSTI]

    Meagher, Richard Brian (Athens, GA); Summers, Anne O. (Athens, GA); Rugh, Clayton L. (Athens, GA)

    1999-10-12

    The present invention provides nucleic acid sequences encoding a metal ion resistance protein, which are expressible in plant cells. The metal resistance protein provides for the enzymatic reduction of metal ions including but not limited to divalent Cu, divalent mercury, trivalent gold, divalent cadmium, lead ions and monovalent silver ions. Transgenic plants which express these coding sequences exhibit increased resistance to metal ions in the environment as compared with plants which have not been so genetically modified. Transgenic plants with improved resistance to organometals including alkylmercury compounds, among others, are provided by the further inclusion of plant-expressible organometal lyase coding sequences, as specifically exemplified by the plant-expressible merB coding sequence. Furthermore, these transgenic plants which have been genetically modified to express the metal resistance coding sequences of the present invention can participate in the bioremediation of metal contamination via the enzymatic reduction of metal ions. Transgenic plants resistant to organometals can further mediate remediation of organic metal compounds, for example, alkylmetal compounds including but not limited to methyl mercury, methyl lead compounds, methyl cadmium and methyl arsenic compounds, in the environment by causing the freeing of mercuric or other metal ions and the reduction of the ionic mercury or other metal ions to the less toxic elemental mercury or other metals.

  20. NANO EXPRESS Open Access Half metal in two-dimensional hexagonal

    E-Print Network [OSTI]

    Simons, Jack

    for spintronics application. Keywords: Half metal; 2D hexagonal organometallic framework; Triphenyl-transition metal; Spintronics device Background Half metals, which act as conductor for electrons of one spin-resolved electric current, holding great promise for future spintronics and nanoelectronic devices. Most known half

  1. [H{sub 2}en]{sub 2}{l_brace}La{sub 2}M(SO{sub 4}){sub 6}(H{sub 2}O){sub 2}{r_brace} (M=Co, Ni): First organically templated 3d-4f mixed metal sulfates

    SciTech Connect (OSTI)

    Yuan Yanping; Wang Ruiyao; Kong Deyuan; Mao Jianggao . E-mail: mjg@ms.fjirsm.ac.cn; Clearfield, Abraham

    2005-06-15

    The first organically templated 3d-4f mixed metal sulfates, [H{sub 2}en]{sub 2}{l_brace}La{sub 2}M(SO{sub 4}){sub 6}(H{sub 2}O){sub 2}{r_brace} (M=Co 1, Ni 2) have been synthesized and structurally determined from non-merohedrally twinned crystals. The two compounds are isostructural and their structures feature a three-dimensional anionic network formed by the lanthanum(III) and nickel(II) ions bridged by sulfate anions. The La(III) ions in both compounds are 10-coordinated by four sulfate anions in bidentate chelating fashion, and two sulfate anions in a unidentate fashion. The transition metal(II) ion is octahedrally coordinated by six oxygens from four sulfate anions and two aqua ligands. The doubly protonated enthylenediamine cations are located at the tunnels formed by 8-membered rings (four La and four sulfate anions)

  2. Energy Sector Cybersecurity Framework Implementation Guidance

    Broader source: Energy.gov (indexed) [DOE]

    FOR PUBLIC COMMENT SEPTEMBER, 2014 ENERGY SECTOR CYBERSECURITY FRAMEWORK IMPLEMENTATION GUIDANCE Energy Sector Cybersecurity Framework Implementation Guidance Table of Contents...

  3. Organic Tandem Solar Cells: Design and Formation

    E-Print Network [OSTI]

    Chen, Chun-Chao

    2015-01-01

    Improvement: Multi-Junction Solar Cells .2 Design improvement: Multi-Junction Solar Cells 2.1 LossImprovement of transparent metal top electrodes for organic solar cells

  4. Distributed Information Organization and Management Framework for Regulation Compliance

    E-Print Network [OSTI]

    Stanford University

    such a system for a specific regulation compliance area that has an urgent demand. We select hazardous waste to hazardous waste management, we investigate the issues towards building an information infrastructure Government's Lines of Business and its services to the citizen. The BRM identifies three major business areas

  5. Zeolitic imidazolate frameworks for kinetic separation of propane and propene

    SciTech Connect (OSTI)

    Li, Jing; Li, Kunhao; Olson, David H.

    2014-08-05

    Zeolitic Imidazolate Frameworks (ZIFs) characterized by organic ligands consisting of imidazole ligands that are either essentially all 2-chloroimidazole ligands or essentially all 2-bromoimidazole ligands are disclosed. Methods for separating propane and propene with the ZIFs of the present invention, as well as other ZIFs, are also disclosed.

  6. Ambient-pressure organic superconductor

    DOE Patents [OSTI]

    Williams, Jack M. (Downers Grove, IL); Wang, Hsien-Hau (Willowbrook, IL); Beno, Mark A. (Woodridge, IL)

    1986-01-01

    A new class of organic superconductors having the formula (ET).sub.2 MX.sub.2 wherein ET represents bis(ethylenedithio)-tetrathiafulvalene, M is a metal such as Au, Ag, In, Tl, Rb, Pd and the like and X is a halide. The superconductor (ET).sub.2 AuI.sub.2 exhibits a transition temperature of 5 K which is high for organic superconductors.

  7. UC DAVIS PHYSICAL DESIGN FRAMEWORK PHYSICAL DESIGN FRAMEWORK

    E-Print Network [OSTI]

    Ullrich, Paul

    the criteria the campus will use to judge the success of proposed projects with regard to planning and designUC DAVIS PHYSICAL DESIGN FRAMEWORK PHYSICAL DESIGN FRAMEWORK 2008 /2009 #12;ACKNOWLEDGEMENTS, Environmental and Capital Planning Karl Mohr, Physical, Environmental and Capital Planning Joseph Perry, Safety

  8. Knowledge Framework Implementation with Multiple Architectures - 13090

    SciTech Connect (OSTI)

    Upadhyay, H.; Lagos, L.; Quintero, W.; Shoffner, P.; DeGregory, J.

    2013-07-01

    Multiple kinds of knowledge management systems are operational in public and private enterprises, large and small organizations with a variety of business models that make the design, implementation and operation of integrated knowledge systems very difficult. In recent days, there has been a sweeping advancement in the information technology area, leading to the development of sophisticated frameworks and architectures. These platforms need to be used for the development of integrated knowledge management systems which provides a common platform for sharing knowledge across the enterprise, thereby reducing the operational inefficiencies and delivering cost savings. This paper discusses the knowledge framework and architecture that can be used for the system development and its application to real life need of nuclear industry. A case study of deactivation and decommissioning (D and D) is discussed with the Knowledge Management Information Tool platform and framework. D and D work is a high priority activity across the Department of Energy (DOE) complex. Subject matter specialists (SMS) associated with DOE sites, the Energy Facility Contractors Group (EFCOG) and the D and D community have gained extensive knowledge and experience over the years in the cleanup of the legacy waste from the Manhattan Project. To prevent the D and D knowledge and expertise from being lost over time from the evolving and aging workforce, DOE and the Applied Research Center (ARC) at Florida International University (FIU) proposed to capture and maintain this valuable information in a universally available and easily usable system. (authors)

  9. Metal filled porous carbon

    DOE Patents [OSTI]

    Gross, Adam F. (Los Angeles, CA); Vajo, John J. (West Hills, CA); Cumberland, Robert W. (Malibu, CA); Liu, Ping (Irvine, CA); Salguero, Tina T. (Encino, CA)

    2011-03-22

    A porous carbon scaffold with a surface and pores, the porous carbon scaffold containing a primary metal and a secondary metal, where the primary metal is a metal that does not wet the surface of the pores of the carbon scaffold but wets the surface of the secondary metal, and the secondary metal is interspersed between the surface of the pores of the carbon scaffold and the primary metal.

  10. Extracting metals directly from metal oxides

    DOE Patents [OSTI]

    Wai, C.M.; Smart, N.G.; Phelps, C.

    1997-02-25

    A method of extracting metals directly from metal oxides by exposing the oxide to a supercritical fluid solvent containing a chelating agent is described. Preferably, the metal is an actinide or a lanthanide. More preferably, the metal is uranium, thorium or plutonium. The chelating agent forms chelates that are soluble in the supercritical fluid, thereby allowing direct removal of the metal from the metal oxide. In preferred embodiments, the extraction solvent is supercritical carbon dioxide and the chelating agent is selected from the group consisting of {beta}-diketones, halogenated {beta}-diketones, phosphinic acids, halogenated phosphinic acids, carboxylic acids, halogenated carboxylic acids, and mixtures thereof. In especially preferred embodiments, at least one of the chelating agents is fluorinated. The method provides an environmentally benign process for removing metals from metal oxides without using acids or biologically harmful solvents. The chelate and supercritical fluid can be regenerated, and the metal recovered, to provide an economic, efficient process. 4 figs.

  11. Extracting metals directly from metal oxides

    DOE Patents [OSTI]

    Wai, Chien M. (Moscow, ID); Smart, Neil G. (Moscow, ID); Phelps, Cindy (Moscow, ID)

    1997-01-01

    A method of extracting metals directly from metal oxides by exposing the oxide to a supercritical fluid solvent containing a chelating agent is described. Preferably, the metal is an actinide or a lanthanide. More preferably, the metal is uranium, thorium or plutonium. The chelating agent forms chelates that are soluble in the supercritical fluid, thereby allowing direct removal of the metal from the metal oxide. In preferred embodiments, the extraction solvent is supercritical carbon dioxide and the chelating agent is selected from the group consisting of .beta.-diketones, halogenated .beta.-diketones, phosphinic acids, halogenated phosphinic acids, carboxylic acids, halogenated carboxylic acids, and mixtures thereof. In especially preferred embodiments, at least one of the chelating agents is fluorinated. The method provides an environmentally benign process for removing metals from metal oxides without using acids or biologically harmful solvents. The chelate and supercritical fluid can be regenerated, and the metal recovered, to provide an economic, efficient process.

  12. COORDINATION CHEMISTRY OF METAL SURFACES AND METAL COMPLEXES

    E-Print Network [OSTI]

    Muetterties, E.L.

    2013-01-01

    4, 1980 Catalysis~ COORDINATION CHEMISTRY OF METAL SURFACESAND METAL COMPLEXES Earl L. Muetterties December 1979 TWO-10308 COORDINATION CHEt1ISTRY OF METAL SURFACES AND METAL

  13. Nanoheterostructure Cation Exchange: Anionic Framework Conservation

    SciTech Connect (OSTI)

    Jain, Prashant K.; Amirav, Lilac; Aloni, Shaul; Alivisatos, A. Paul

    2010-05-11

    In ionic nanocrystals the cationic sub-lattice can be replaced with a different metal ion via a fast, simple, and reversible place-exchange, allowing post-synthetic modification of the composition of the nanocrystal, while preserving its size and shape. Here, we demonstrate for the first time that during such an exchange, the anionic framework of the crystal is preserved. When applied to nanoheterostructures, this phenomenon ensures that compositional interfaces within the heterostructure are conserved throughout the transformation. For instance, a morphology composed of a CdSe nanocrystal embedded in a CdS rod (CdSe/CdS) was exchanged to a PbSe/PbS nanorod via a Cu2Se/Cu2S structure. During every exchange cycle, the seed size and position within the nanorod were preserved, as evident by excitonic features, Z-contrast imaging, and elemental line-scans. Anionic framework conservation extends the domain of cation exchange to the design of more complex and unique nanostructures.

  14. A Cubic Framework for the Chief Data Officer (CDO): Succeeding in a World of Big Data

    E-Print Network [OSTI]

    Lee, Yang

    A new breed of executive, the chief data officer (CDO), is emerging as a key leader in the organization. We provide a three-dimensional cubic framework that describes the role of the CDO. The three dimensions are: (1) ...

  15. A Structured Framework for Assessing the "Goodness" of Agile Methods

    E-Print Network [OSTI]

    Soundararajan, Shvetha

    2010-01-01

    Agile Methods are designed for customization; they offer an organization or a team the flexibility to adopt a set of principles and practices based on their culture and values. While that flexibility is consistent with the agile philosophy, it can lead to the adoption of principles and practices that can be sub-optimal relative to the desired objectives. We question then, how can one determine if adopted practices are "in sync" with the identified principles, and to what extent those principles support organizational objectives? In this research, we focus on assessing the "goodness" of an agile method adopted by an organization based on (1) its adequacy, (2) the capability of the organization to provide the supporting environment to competently implement the method, and (3) its effectiveness. To guide our assessment, we propose the Objectives, Principles and Practices (OPP) framework. The design of the OPP framework revolves around the identification of the agile objectives, principles that support the achiev...

  16. Method of photocatalytic conversion of C-H organics

    DOE Patents [OSTI]

    Camaioni, D.M.; Lilga, M.A.

    1998-01-13

    The present invention is the addition of a semiconductor material and energy to the reaction mixture of organic, acid (for example, trifluoroacetate), and oxygen. A transition metal ion may be added to the reaction mixture. The semiconductor material converts energy to oxidants thereby promoting oxidation of the organic. Alternatively, using metal in combination with exposure to light may be used.

  17. Method of photocatalytic conversion of C-H organics

    DOE Patents [OSTI]

    Camaioni, Donald M. (Richland, WA); Lilga, Michael A. (Richland, WA)

    1998-01-01

    The present invention is the addition of a semiconductor material and energy to the reaction mixture of organic, acid (for example, trifluoroacetate), and oxygen. A transition metal ion may be added to the reaction mixture. The semiconductor material converts energy to oxidants thereby promoting oxidation of the organic. Alternatively, using metal in combination with exposure to light may be used.

  18. On Coating Durability of Polymer Coated Sheet Metal under Plastic Deformation 

    E-Print Network [OSTI]

    Huang, Yu-Hsuan

    2011-08-08

    Polymer coated sheet metal components find diverse applications in many industries. The manufacturing of the components generally involves forming of sheet metal into the desired shape and coating of the formed part with organic coating...

  19. Catalytic extraction processing of contaminated scrap metal

    SciTech Connect (OSTI)

    Griffin, T.P.; Johnston, J.E.; Payea, B.M.; Zeitoon, B.M.

    1995-12-01

    Molten Metal Technology was awarded a contract to demonstrate the applicability of the Catalytic Extraction Process, a proprietary process that could be applied to US DOE`s inventory of low level mixed waste. This paper is a description of that technology, and included within this document are discussions of: (1) Program objectives, (2) Overall technology review, (3) Organic feed conversion to synthetic gas, (4) Metal, halogen, and transuranic recovery, (5) Demonstrations, (6) Design of the prototype facility, and (7) Results.

  20. Trending: Metal Oxo Bonds

    Broader source: All U.S. Department of Energy (DOE) Office Webpages (Extended Search)

    Trending: Metal Oxo Bonds Trending: Metal Oxo Bonds Print Wednesday, 29 May 2013 00:00 Metal oxides are important for scientific and technical applications in a variety of...