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Title: Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

Journal Article · · Chem. Sci.
DOI:https://doi.org/10.1039/C4SC02064B· OSTI ID:1167894

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0001015
OSTI ID:
1167894
Journal Information:
Chem. Sci., Vol. 5; Related Information: CGS partners with University of California, Berkeley; University of California, Davis; Lawrence Berkeley National Laboratory; University of Minnesota; National Energy Technology Laboratory; Texas A&M University
Country of Publication:
United States
Language:
English

References (70)

A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n journal February 1999
Generalized Gradient Approximation Made Simple journal October 1996
Projector augmented-wave method journal December 1994
CO 2 Dynamics in a Metal–Organic Framework with Open Metal Sites journal August 2012
Hydrocarbon Separations in a Metal-Organic Framework with Open Iron(II) Coordination Sites journal March 2012
Heats of Adsorption of CO and CO 2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn) journal October 2011
Ab initio carbon capture in open-site metal–organic frameworks journal August 2012
Hydrogen Storage in a Microporous Metal−Organic Framework with Exposed Mn 2+ Coordination Sites journal December 2006
Carbon Dioxide Capture: Prospects for New Materials journal July 2010
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Hydrogen adsorption in a nickel based coordination polymer with open metal sites in the cylindrical cavities of the desolvated framework journal January 2006
An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains journal October 2005
Highly efficient separation of carbon dioxide by a metal-organic framework replete with open metal sites journal November 2009
Synthesis of a honeycomb-like Cu-based metal–organic framework and its carbon dioxide adsorption behaviour journal January 2013
Selective Binding of O 2 over N 2 in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites journal September 2011
Potential applications of metal-organic frameworks journal December 2009
Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory journal February 2013
Observation of Cu2+–H2 Interactions in a Fully Desolvated Sodalite-Type Metal–Organic Framework journal February 2007
Metal−Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture journal April 2011
OLEX2 : a complete structure solution, refinement and analysis program journal January 2009
Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc) journal January 2012
Probing Adsorption Interactions in Metal–Organic Frameworks using X-ray Spectroscopy journal November 2013
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks journal March 2014
Understanding Trends in CO 2 Adsorption in Metal–Organic Frameworks with Open-Metal Sites journal February 2014
Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network journal December 2011
Adsorption Sites and Binding Nature of CO 2 in Prototypical Metal−Organic Frameworks: A Combined Neutron Diffraction and First-Principles Study journal June 2010
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions journal November 2008
Solvothermal Synthesis of Fe-MOF-74 and Its Catalytic Properties in Phenol Hydroxylation journal January 2010
CO 2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals journal May 2012
Selective adsorption of ethylene over ethane and propylene over propane in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn) journal January 2013
Synthesis of isostructural metal–organic frameworks, CPO-27s, with ultrasound, microwave, and conventional heating: Effect of synthesis methods and metal ions journal October 2011
Dramatic Tuning of Carbon Dioxide Uptake via Metal Substitution in a Coordination Polymer with Cylindrical Pores
  • Caskey, Stephen R.; Wong-Foy, Antek G.; Matzger, Adam J.
  • Journal of the American Chemical Society, Vol. 130, Issue 33, p. 10870-10871 https://doi.org/10.1021/ja8036096
journal August 2008
Introduction to Carbon Capture and Sequestration book June 2013
Solvothermal growth of a ruthenium metal–organic framework featuring HKUST-1 structure type as thin films on oxide surfaces journal January 2011
Echidna—the new high-resolution powder diffractometer being built at OPAL journal November 2006
Wombat: The high-intensity powder diffractometer at the OPAL reactor journal November 2006
Base-Induced Formation of Two Magnesium Metal-Organic Framework Compounds with a Bifunctional Tetratopic Ligand journal August 2008
Evaluating metal–organic frameworks for natural gas storage journal January 2014
Fuel purification, Lewis acid and aerobic oxidation catalysis performed by a microporous Co-BTT (BTT3− = 1,3,5-benzenetristetrazolate) framework having coordinatively unsaturated sites journal January 2012
DAVE: A Comprehensive Software Suite for the Reduction, Visualization, and Analysis of Low Energy Neutron Spectroscopic Data
  • Azuah, Richard Tumanjong; Kneller, Larry R.; Qiu, Yiming
  • Journal of Research of the National Institute of Standards and Technology, Vol. 114, Issue 6 https://doi.org/10.6028/jres.114.025
journal November 2009
A short history of SHELX journal December 2007
The design of a bismuth-based auxiliary filter for the removal of spurious background scattering associated with filter-analyzer neutron spectrometers
  • Udovic, T. J.; Brown, C. M.; Leão, J. B.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 588, Issue 3 https://doi.org/10.1016/j.nima.2008.02.006
journal April 2008
Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations journal January 2014
EXPGUI , a graphical user interface for GSAS journal April 2001
Highly-Selective and Reversible O2 Binding in Cr3(1,3,5-benzenetricarboxylate)2 journal June 2010
Size-Selective Lewis Acid Catalysis in a Microporous Metal-Organic Framework with Exposed Mn 2+ Coordination Sites journal May 2008
Higher-accuracy van der Waals density functional journal August 2010
The iron member of the CPO-27 coordination polymer series: Synthesis, characterization, and intriguing redox properties journal July 2012
Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal–organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction journal January 2008
Structural Changes and Coordinatively Unsaturated Metal Atoms on Dehydration of Honeycomb Analogous Microporous Metal–Organic Frameworks journal March 2008
Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units journal February 2005
Hydrogen storage and carbon dioxide capture in an iron-based sodalite-type metal–organic framework (Fe-BTT) discovered via high-throughput methods journal January 2010
Reconciling the Discrepancies between Crystallographic Porosity and Guest Access As Exemplified by Zn-HKUST-1 journal November 2011
Evaluating metal–organic frameworks for post-combustion carbon dioxide capture via temperature swing adsorption journal January 2011
Adsorption of CO2 and CH4 on a magnesium-based metal organic framework journal January 2011
A combined experimental and quantum chemical study of CO2 adsorption in the metal–organic framework CPO-27 with different metals journal January 2013
Band theory and Mott insulators: Hubbard U instead of Stoner I journal July 1991
Comparing van der Waals Density Functionals for CO 2 Adsorption in Metal Organic Frameworks journal August 2012
High-throughput screening of small-molecule adsorption in MOF journal January 2013
Reversible work transition state theory: application to dissociative adsorption of hydrogen journal February 1995
High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites journal January 2012
Oxidation energies of transition metal oxides within the GGA + U framework journal May 2006
Synthesis and properties of the metal-organic framework Mo3(BTC)2 (TUDMOF-1) journal January 2006
Economic and energetic analysis of capturing CO2 from ambient air journal December 2011
Progress in adsorption-based CO 2 capture by metal–organic frameworks journal January 2012
Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks journal May 2008
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
An In Situ High-Temperature Single-Crystal Investigation of a Dehydrated Metal-Organic Framework Compound and Field-Induced Magnetization of One-Dimensional Metal-Oxygen Chains journal October 2005
High Propene/Propane Selectivity in Isostructural Metal-Organic Frameworks with High Densities of Open Metal Sites journal January 2012

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Carbon dioxide induced structural phase transition in metal–organic frameworks CPO-27 journal January 2020
Arene guest selectivity and pore flexibility in a metal–organic framework with semi-fluorinated channel walls
  • Smith, Rebecca; Vitórica-Yrezábal, Iñigo J.; Hill, Adrian
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Issue 2084 https://doi.org/10.1098/rsta.2016.0031
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An in situ investigation of the water-induced phase transformation of UTSA-74 to MOF-74(Zn) text January 2017
Iron Carbide@Carbon Nanocomposites: A Tool Box of Functional Materials journal January 2019
Paddlewheel SBU based Zn MOFs: Syntheses, Structural Diversity, and CO2 Adsorption Properties journal December 2018
Engineered Transport in Microporous Materials and Membranes for Clean Energy Technologies journal January 2018
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Feasibility of CO2 adsorption by solid adsorbents: a review on low-temperature systems journal May 2016
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