Sample records for o-2 hurr icane

  1. Imaging Consecutive Steps of O2 Reaction with Hydroxylated TiO2...

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

    Steps of O2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates. Imaging Consecutive Steps of O2 Reaction with Hydroxylated...

  2. Sandia National Laboratories: TiO2

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

    News & Events, Photovoltaic, Research & Capabilities, Solar, Solid-State Lighting Titanium-dioxide (TiO2) nanoparticles show great promise as fillers to tune the refractive...

  3. Effects of CeO2 Support Facets on VOx/CeO2 Catalysts in Oxidative...

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

    CeO2 Support Facets on VOxCeO2 Catalysts in Oxidative Dehydrogenation of Methanol. Effects of CeO2 Support Facets on VOxCeO2 Catalysts in Oxidative Dehydrogenation of Methanol....

  4. Enhanced oxygen evolution activity of IrO2 and RuO2 (100) surfaces

    SciTech Connect (OSTI)

    Stoerzinger, Kelsey [Massachusetts Institute of Technology (MIT)] [Massachusetts Institute of Technology (MIT); Qiao, Liang [ORNL] [ORNL; Biegalski, Michael D [ORNL] [ORNL; Christen, Hans M [ORNL] [ORNL; Shao-Horn, Yang [Massachusetts Institute of Technology (MIT)] [Massachusetts Institute of Technology (MIT)

    2014-01-01T23:59:59.000Z

    The activities of the oxygen evolution reaction (OER) on IrO2 and RuO2 catalysts are among the highest known to date. However, the intrinsic OER activities of surfaces with defined crystallographic orientations are not well established experimentally. Here we report that the (100) surface of IrO2 and RuO2 is more active than the (110) surface that has been traditionally explored by density functional theory studies. The relation between the OER activity and density of coordinatively undersaturated metal sites exposed on each rutile crystallographic facet is discussed. The surface-orientation dependent activities can guide the design of high-surface-area catalysts with increased activity for electrolyzers, metal-air batteries, and photoelectrochemical water splitting applications.

  5. Rate-dependent morphology of Li2O2 growth in Li-O2 batteries

    E-Print Network [OSTI]

    Horstmann, B; Mitchell, R; Bessler, W G; Shao-Horn, Y; Bazant, M Z

    2013-01-01T23:59:59.000Z

    Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop a nanoscale continuum model for the growth of Li2O2 crystals in lithium-oxygen batteries with organic electrolytes, based on a theory of electrochemical non-equilibrium thermodynamics originally applied to Li-ion batteries. As in the case of lithium insertion in phase-separating LiFePO4 nanoparticles, the theory predicts a transition from complex to uniform morphologies of Li2O2 with increasing current. Discrete particle growth at low discharge rates becomes suppressed at high rates, resulting in a film of electronically insulating Li2O2 that limits cell performance. We predict that the transition between these surface growth modes occurs at current densities close to the exchange current density of the cathode reaction, consistent with experimental observations.

  6. Electron-Stimulated Reactions and O-2 Production in Methanol...

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    and O-2 Production in Methanol-Covered Amorphous Solid Water Films. Electron-Stimulated Reactions and O-2 Production in Methanol-Covered Amorphous Solid Water Films. Abstract: The...

  7. Experimental: Sample Preparation TiO2 compact (TiO2comp) anatase films (0.1

    E-Print Network [OSTI]

    state device based on the wealth of knowledge housed in the field of Dye Sensitized Solar Cells (20 min, 110 °C). Cell geometries : (1) ITO/TiO2comp/PbS/Pedot/Au (2) ITO/TiO2comp/TiO2nps and Development of Extremely Thin Absorber Solid State Solar Cells Matteo Biancardo*, Frederik Krebs The Danish

  8. An Organometallic Synthesis of TiO2 Nanoparticles

    E-Print Network [OSTI]

    such as pigments, catalysts, catalyst supports, ceramics, energy storage, magnetic data storage, sensors Siegrist,# Louis E. Brus,, and Michael L. Steigerwald*,, Department of Chemistry, Department of Applied-sensitized TiO2 solar cells are inexpensive and have high photon to electron conversion efficiency.2 TiO2

  9. High-rate and low-temperature synthesis of TiO2, TiN, and TiO2/TiN/TiO2 thin films and study of their optical and interfacial characteristics

    E-Print Network [OSTI]

    Boo, Jin-Hyo

    High-rate and low-temperature synthesis of TiO2, TiN, and TiO2/TiN/TiO2 thin films and study with unbalanced magnetrons, we deposited advanced inorganic functional thin films such as TiO2, TiN, and TiO2/Ti sputtering. The TiO2 101 and TiN 100 thin films were stoichiometric and polycrystalline but highly oriented

  10. SnO2 atomic layer deposition on ZrO2 and Al nanoparticles: Pathway to enhanced thermite materials

    E-Print Network [OSTI]

    George, Steven M.

    SnO2 atomic layer deposition on ZrO2 and Al nanoparticles: Pathway to enhanced thermite materials J of Colorado, Boulder, CO 80309-0414, United States Available online 1 June 2005 Abstract Thermite mixtures with traditional thermite mixtures. One technique to create thermite mixtures with improved contact is to deposit

  11. Nonthermal Water Splitting on Rutile TiO2: Electron-Stimulated...

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    Nonthermal Water Splitting on Rutile TiO2: Electron-Stimulated Production of H-2 and O-2 in Amorphous Solid Water Films on TiO2 Nonthermal Water Splitting on Rutile TiO2:...

  12. Photocatalytic reduction of methylene blue by TiO2 nanotube arrays: effects of TiO2 crystalline phase

    E-Print Network [OSTI]

    Kang, Xiongwu; Chen, Shaowei

    2010-01-01T23:59:59.000Z

    reduction of methylene blue by TiO 2 nanotube arrays:the reduction of methylene blue in water as an illustratingpro?les of methylene blue exhibited apparent diminishment.

  13. Molecular Beam Scattering of Aligned Oxygen Molecules. The Nature of the Bond in the O2-O2 Dimer

    E-Print Network [OSTI]

    Pirani, Fernando

    . These results indicate that most of the bonding in the dimer comes from van der Waals forces, but chemical (spin that it is not paramagnetic." He also gave a value of 5.60 meV for the heat of dissociation of the O2-O2 dimer. Actually from different spin coupling of the monomers in the ground electronic state. Spin coupling leads

  14. Effects of CeO2 Support Facets on VOx/CeO2 Catalysts in Oxidative Dehydrogenation of Methanol

    SciTech Connect (OSTI)

    Li, Yan; Wei, Zhehao; Gao, Feng; Kovarik, Libor; Peden, Charles HF; Wang, Yong

    2014-05-13T23:59:59.000Z

    CeO2 supports with dominating facets, i.e., low index (100), (110) and (111) facets, are prepared. The facet effects on the structure and catalytic performance of supported vanadium oxide catalysts are investigated using oxidative dehydrogenation of methanol as a model reaction. In the presence of mixed facets, Infrared and Raman characterizations demonstrate that surface vanadia species preferentially deposit on CeO2 (100) facets, presumably because of its higher surface energy. At the same surface vanadium densities, VOx species on (100) facets show better dispersion, followed by (110) and (111) facets. The VOx species on CeO2 nanorods with (110) and (100) facets display higher activity and lower apparent activation energies compared to that on CeO2 nanopolyhedras with dominating (111) facets and CeO2 nanocubes with dominating (100) facets. The higher activity for VOx/CeO2(110) might be related to the more abundant oxygen vacancies present on the (110) facets, evidenced from Raman spectroscopic measurements.

  15. Low-Temperature, Strong SiO2-SiO2 Covalent Wafer Bonding for IIIV Compound Semiconductors-to-Silicon Photonic

    E-Print Network [OSTI]

    Bowers, John

    required temperature for strong covalent bond for- mation and greater diffusion efficiency of gasLow-Temperature, Strong SiO2-SiO2 Covalent Wafer Bonding for III­V Compound Semiconductors-temperature process for covalent bonding of thermal SiO2 to plasma-enhanced chemical vapor deposited (PECVD) SiO2

  16. On the Origin and Implications of Li$_2$O$_2$ Toroid Formation in Nonaqueous Li-O$_2$ Batteries

    E-Print Network [OSTI]

    Aetukuri, Nagaphani B; García, Jeannette M; Krupp, Leslie E; Viswanathan, Venkatasubramanian; Luntz, Alan C

    2014-01-01T23:59:59.000Z

    The lithium-air (Li-O$_2$) battery has received enormous attention as a possible alternative to current state-of-the-art rechargeable Li-ion batteries given their high theoretical specific energy. However, the maximum discharge capacity in nonaqueous Li-O$_2$ batteries is limited to a small fraction of its theoretical value due to the insulating nature of lithium peroxide, Li$_2$O$_2$, the battery$'$s primary discharge product. In this work, we show that the inclusion of trace amounts of electrolyte additives, such as H$_2$O, significantly improve the capacity of the Li-O$_2$ battery. These additives trigger a solution-based growth mechanism due to their solvating properties, thereby circumventing the Li$_2$O$_2$ conductivity limitation. Experimental observations and a growth model imply that this solution mechanism is responsible for Li$_2$ toroid formation. We present a general formalism describing an additive$'$s tendency to trigger the solution process, providing a rational design route for electrolytes t...

  17. Molecular Hydrogen Formation from Proximal Glycol Pairs on TiO2...

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    Hydrogen Formation from Proximal Glycol Pairs on TiO2(110). Molecular Hydrogen Formation from Proximal Glycol Pairs on TiO2(110). Abstract: Understanding hydrogen formation on TiO2...

  18. Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods...

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

    Chemical Lithium Intercalation into Rutile TiO2 Nanorods. Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods. Abstract: Rutile TiO2 nanorods were synthesized by...

  19. Water as a Catalyst: Imaging Reactions of O-2 with Partially...

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

    Imaging Reactions of O-2 with Partially and Fully Hydroxylated TiO2(110) Surfaces. Water as a Catalyst: Imaging Reactions of O-2 with Partially and Fully Hydroxylated...

  20. Electron- and hole-mediated reactions in UV -irradiated O2 adsorbed...

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    O2 adsorbed on reduced rutile TiO2(110). Abstract: The photon-stimulated reactions in oxygen adsorbed on reduced TiO2(110) at low temperatures (< 100 K) are studied. The amount...

  1. Etching of porous and solid SiO2 in Ar/c-C4F8, O2/c-C4F8 and Ar/O2/c-C4F8 plasmas

    E-Print Network [OSTI]

    Kushner, Mark

    and porous SiO2 in fluorocarbon plasmas and for etching of organic polymers in O2 plasmas have been.1063/1.1834979] I. INTRODUCTION Fluorocarbon plasma etching of SiO2 and low-dielectric constant (low-k) porous SiO2 of pattern transfer by fluorocarbon plasmas is in large part a result of the excellent selectivity which can

  2. Optical properties of bismuth-doped SiO2- or GeO2-based glass core optical fibers

    E-Print Network [OSTI]

    Firstova, Elena G

    2015-01-01T23:59:59.000Z

    A detailed study of optical properties of bismuth-doped fibers based on SiO2 and GeO2 glasses containing no other dopants has been carried out. To provide important information about spectroscopic properties of IR bismuth-related active centers (BAC) the excitation-emission fluorescence spectra for a spectral region of 220-2000 nm have been measured. The obtained three-dimensional spectra have been presented for different host glass compositions: silicate, germanate, aluminosilicate and phosphosilicate. Energy-level configuration and main radiative transitions associated with BACs in GeO2 and SiO2 glasses have been revealed. Fluorescence lifetime analysis of the basic radiative transitions of BAC have been carried out. It has been shown that the energy-level schemes of BAC-Si and BAC-Ge (BAC associated with silicon and germanium, respectively) are similar, corresponding BAC-Ge energy levels lying 10-16% lower than those of BAC-Si. It has been determined that BAC-Si, BAC-Ge and BAC-Si, BAC-P can exist simultan...

  3. Catalytic epoxidation of propene with H2O-O2 reactants on Au/TiO2

    E-Print Network [OSTI]

    Ojeda, Manuel

    2009-01-01T23:59:59.000Z

    rutile ~4). Propene (4 kPa, Praxair, UHP) epoxidation ratesmeasured using O 2 (4 kPa, Praxair, UHP) at 350 K in theof H 2 (4 kPa, 99.999%, Praxair) or H 2 O (0-12 kPa) using a

  4. Rate-Dependent Morphology of Li2O2 Growth in Li-O2 Batteries Birger Horstmann,1, 2, 3, 4

    E-Print Network [OSTI]

    Bazant, Martin Z.

    Rate-Dependent Morphology of Li2O2 Growth in Li-O2 Batteries Birger Horstmann,1, 2, 3, 4 Betar continuum model for the growth of Li2O2 crystals in lithium-oxygen batteries with organic electrolytes-ion batteries. As in the case of lithium insertion in phase-separating LiFePO4 nanoparticles, the theory

  5. Stability and Migration of Charged Oxygen Interstitials in ThO2...

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

    oxygen interstitial mobility in ThO2 than in CeO2. Citation: Xiao HY, Y Zhang, and WJ Weber.2013."Stability and Migration of Charged Oxygen Interstitials in ThO2 and CeO2."Acta...

  6. trans-K3[TcO2(CN)4

    SciTech Connect (OSTI)

    Chatterjee, Sayandev; Del Negro, Andrew S.; Edwards, Matthew K.; Twamley, Brendan; Krause, Jeanette A.; Bryan, Samuel A.

    2010-07-14T23:59:59.000Z

    The dioxotetracyanotechnetate anion, [TcO2(CN)4]3-, of the title complex has octahedral symmetry. The technetium is located on a center of inversion and is bound by two oxygen atoms and four cyano ligands. The Tc?O bond distance of 1.7721 (12) Å is consistent with double bond character. The potassium cations [located on special (1/2,0,1) and general positions] reside in octahedral or tetrahedral environments; interionic K···O and K···N interactions occur in the 2.7877 (19)-2.8598 (15) Å range.

  7. Heat Transfer between Graphene and Amorphous SiO2

    E-Print Network [OSTI]

    B. N. J. Persson; H. Ueba

    2010-07-22T23:59:59.000Z

    We study the heat transfer between graphene and amorphous SiO2. We include both the heat transfer from the area of real contact, and between the surfaces in the non-contact region. We consider the radiative heat transfer associated with the evanescent electromagnetic waves which exist outside of all bodies, and the heat transfer by the gas in the non-contact region. We find that the dominant contribution to the heat transfer result from the area of real contact, and the calculated value of the heat transfer coefficient is in good agreement with the value deduced from experimental data.

  8. O2Diesel Corporation formerly Dynamic Ventures | Open Energy Information

    Open Energy Info (EERE)

    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 onYou are now leaving Energy.gov You are now leaving Energy.gov YouKizildere I Geothermal Pwer PlantMunhall,Missouri: EnergyExcellence SeedNunn, Colorado:Cables | Open5-015 JumpO2Diesel

  9. Atmospheric Pressure Chemical Vapor Deposition of High Silica SiO2-TiO2 Antireflective Thin Films for Glass Based Solar Panels

    SciTech Connect (OSTI)

    Klobukowski, Erik R [ORNL; Tenhaeff, Wyatt E [ORNL; McCamy, James [PPG; Harris, Caroline [PPG; Narula, Chaitanya Kumar [ORNL

    2013-01-01T23:59:59.000Z

    The atmospheric pressure chemical vapor deposition (APCVD) of SiO2-TiO2 thin films employing [[(tBuO)3Si]2O-Ti(OiPr)2], which can be prepared from commercially available materials, results in antireflective thin films on float glass under industrially relevant manufacturing conditions. It was found that while the deposition temperature had an effect on the SiO2:TiO2 ratio, the thickness was dependent on the time of deposition. This study shows that it is possible to use APCVD employing a single source precursor containing titanium and silicon to produce thin films on float glass with high SiO2:TiO2 ratios.

  10. High-Quality Epitaxy of Ruthenium Dioxide, RuO2, on Rutile Titanium Dioxide, TiO2, by Pulsed Chemical Vapor Deposition

    E-Print Network [OSTI]

    of rutile TiO2, a material with a high dielectric constant. Therefore, capacitors with high capacitance per these capacitors have low leakage current. Due to its good redox properties, RuO2 has been made into electrodes films have been made by CVD, such as wide-gap semiconductors ZnO23,25 and SnO2,26,27 super- conducting

  11. Central metabolism in Mycobacterium smegmatis during the transition from O2-rich to O2-poor conditions as studied by isotopomer-assisted metabolite analysis

    E-Print Network [OSTI]

    Tang, Yinjie J.; Shui, Wenqing; Myers, Samuel; Feng, Xueyang; Bertozzi, Carolyn; Keasling, Jay D.

    2009-01-01T23:59:59.000Z

    environmental perturbations. glass bottle with a septum cap.of O 2 in a sealed glass bottle, and thus cell growth

  12. Importance of Diffusion in Methanol Photochemistry on TiO2(110...

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

    Importance of Diffusion in Methanol Photochemistry on TiO2(110). Importance of Diffusion in Methanol Photochemistry on TiO2(110). Abstract: The photoactivity of methanol on the...

  13. Intrinsic Diffusion of Hydrogen on Rutile TiO2(110). | EMSL

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

    Diffusion of Hydrogen on Rutile TiO2(110). Intrinsic Diffusion of Hydrogen on Rutile TiO2(110). Abstract: The combined experimental and theoretical study of intrinsic hydrogen...

  14. Adsorption States and Mobility of TMAA Molecules on Reduced TiO2...

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    States and Mobility of TMAA Molecules on Reduced TiO2(110) Surface. Adsorption States and Mobility of TMAA Molecules on Reduced TiO2(110) Surface. Abstract: Combined scanning...

  15. Hydrogen Reactivity on Highly-hydroxylated TiO2(110) Surfaces...

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    Reactivity on Highly-hydroxylated TiO2(110) Surfaces Prepared via Carboxylic Acid Adsorption and Photolysis. Hydrogen Reactivity on Highly-hydroxylated TiO2(110) Surfaces Prepared...

  16. Adsorption geometry of CO versus coverage on TiO2(110) from s...

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

    of CO versus coverage on TiO2(110) from s- and p-polarized infrared spectroscopy. Adsorption geometry of CO versus coverage on TiO2(110) from s- and p-polarized infrared...

  17. Imaging Adsorbate O-H Bond Cleavage: Methanol on TiO2(110). ...

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

    O-H Bond Cleavage: Methanol on TiO2(110). Abstract: We investigated methanol adsorption and dissociation on bridge-bonded oxygen vacancies of TiO2(110) (1×1) surface...

  18. Structure and Dynamics of CO2 on Rutile TiO2(110)-1×1....

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

    Structure and Dynamics of CO2 on Rutile TiO2(110)-1×1. Abstract: Adsorption, binding, and diffusion of CO2 molecules on rutile TiO2(110) model surfaces was...

  19. Stability of polymer binders in Li-O2 batteries. | EMSL

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

    Stability of polymer binders in Li-O2 batteries. Stability of polymer binders in Li-O2 batteries. Abstract: A number of polymers with various chemical structures were studied as...

  20. Effects of electrolyte salts on the performance of Li-O2 batteries...

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

    electrolyte salts on the performance of Li-O2 batteries. Effects of electrolyte salts on the performance of Li-O2 batteries. Abstract: It is well known that the stability of...

  1. A New Vision for High-Capacity Hybrid Li-ion/Li-O2 Batteries

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

    Introduces A New Vision for High-Capacity Hybrid Li-ionLi-O2 Batteries Diagram illustrating the CEES all-in-one vision for a high-capacity Li-ionLi-O2 cell. Illustration of CEES'...

  2. Investigation of the Rechargeability of Li-O2 Batteries in Non...

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

    the Rechargeability of Li-O2 Batteries in Non-aqueous Electrolyte. Investigation of the Rechargeability of Li-O2 Batteries in Non-aqueous Electrolyte. Abstract: In order to...

  3. Thermodynamic properties of CexTh1-xO2 solid solution from first...

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

    properties of the CexTh1xO2 solid solution. Citation: Xiao HY, Y Zhang, and WJ Weber.2012."Thermodynamic properties of CexTh1-xO2 solid solution from first-principles...

  4. Self-assembled TiO2-Graphene Hybrid Nanostructures for Enhanced...

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

    TiO2-Graphene Hybrid Nanostructures for Enhanced Li-ion Insertion . Self-assembled TiO2-Graphene Hybrid Nanostructures for Enhanced Li-ion Insertion . Abstract: We used anionic...

  5. Methylene Bromide Chemistry and Photochemistry on Rutile TiO2...

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

    such as CD2Br2 on TiO2 likely occurs via indirect processes (such as OH radical attack) as opposed to direct mechanisms involving charge carriers generated in TiO2 by...

  6. Fluorine doping in dilute magnetic semiconductor Sn1–xFexO2...

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

    Fluorine doping in dilute magnetic semiconductor Sn1–xFexO2. Fluorine doping in dilute magnetic semiconductor Sn1–xFexO2. Abstract: Recent studies have reported...

  7. The Synthesis of Ag-Doped Mesoporous TiO2 . | EMSL

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

    TiO2 . The Synthesis of Ag-Doped Mesoporous TiO2 . Abstract: Ag-doped mesoporous titanium oxide was prepared using non-ionic surfactants and easily handled titanium...

  8. The Synthesis of Cadmium Doped Mesoporous TiO2. | EMSL

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

    TiO2. The Synthesis of Cadmium Doped Mesoporous TiO2. Abstract: Cd doped mesoporous titanium oxide was prepared using non-ionic surfactants and easily handled titanium...

  9. Water Interactions with Terminal Hydroxyls on TiO2 (110). | EMSL

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

    Interactions with Terminal Hydroxyls on TiO2 (110). Water Interactions with Terminal Hydroxyls on TiO2 (110). Abstract: A combination of scanning tunneling microscopy and density...

  10. Surface Chemistry of 2-Propanol on TiO2(110): Low and High Temperature...

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

    Chemistry of 2-Propanol on TiO2(110): Low and High Temperature Dehydration, Isotope Effects, and Influence of Local Surface Chemistry of 2-Propanol on TiO2(110): Low and High...

  11. Alcohol Chemistry on Rutile TiO2(110): The Influence of Alkyl...

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

    Alcohol Chemistry on Rutile TiO2(110): The Influence of Alkyl Substituents on Reactivity and Selectivity. Alcohol Chemistry on Rutile TiO2(110): The Influence of Alkyl Substituents...

  12. Chemical Reactivity of Reduced TiO2(110): The dominant role of...

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

    Reactivity of Reduced TiO2(110): The dominant role of surface defects in oxygen chemisorption. Chemical Reactivity of Reduced TiO2(110): The dominant role of surface defects in...

  13. 2-Propanol Dehydration on TiO2(110): The Effect of Bridge-Bonded...

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

    2-Propanol Dehydration on TiO2(110): The Effect of Bridge-Bonded Oxygen Vacancy Blocking. 2-Propanol Dehydration on TiO2(110): The Effect of Bridge-Bonded Oxygen Vacancy Blocking....

  14. Acetone-Assisted Oxygen Vacancy Diffusion on TiO2(110). | EMSL

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

    Acetone-Assisted Oxygen Vacancy Diffusion on TiO2(110). Acetone-Assisted Oxygen Vacancy Diffusion on TiO2(110). Abstract: We have studied the dynamic relationship between acetone...

  15. Development of high-temperature ferromagnetism in SnO2 and paramagneti...

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

    high-temperature ferromagnetism in SnO2 and paramagnetism in SnO by Fe doping. Development of high-temperature ferromagnetism in SnO2 and paramagnetism in SnO by Fe doping....

  16. Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A...

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

    synthesis from syngas over Rh-basedSiO2 catalysts: A combined experimental and theoretical modeling study. Ethanol synthesis from syngas over Rh-basedSiO2 catalysts: A combined...

  17. Assessment of the O2Diesel Operational Safety Program: December 23, 2002 -- June 30, 2007

    SciTech Connect (OSTI)

    TIAX LLC

    2006-06-01T23:59:59.000Z

    This report assesses O2Diesel's operational safety program using its ethanol-diesel blended fuel product.

  18. Using the Oxygen Plasma Machine 1. Turn on the O2 (g) valve on the wall.

    E-Print Network [OSTI]

    Using the Oxygen Plasma Machine 1. Turn on the O2 (g) valve on the wall. 2. Turn on the O2 inlet valve on the front of the machine just a tiny-bit ­ O2 should now be leaking through the black, chamber-right of the machine), just the Red Power Switch. 6. Turn off the O2 valve on the chamber door. At the same time, turn

  19. 6.11 Atmospheric CO2 and O2 During the Phanerozoic: Tools, Patterns, and Impacts

    E-Print Network [OSTI]

    Royer, Dana

    6.11 Atmospheric CO2 and O2 During the Phanerozoic: Tools, Patterns, and Impacts DL Royer, Wesleyan.11.2 Models for Atmospheric CO2 and O2 Estimation 251 6.11.2.1 Key Principles 251 6.11.2.2 GEOCARB Models 252.11.2.2.5 Estimates of CO2 and O2 from the GEOCARB model 254 6.11.2.3 Other Models for CO2 and O2 Reconstruction 254 6

  20. CO Oxidation mechanism on CeO2-supported Au nanoclusters

    SciTech Connect (OSTI)

    Kim H. Y.; Henkelman, G.

    2013-09-08T23:59:59.000Z

    To reveal the richer chemistry of CO oxidation by CeO2 supported Au Nanoclusters(NCs)/Nanoparticles, we design Au13 and Au12 supported on a flat and a stepped-CeO2 model (Au/CeO2) and study various kinds of CO oxidation mechanisms at the Au-CeO2 interface and the Au NC as well.

  1. Investigation into Photoconductivity in Single CNF/TiO2-Dye Core–Shell Nanowire Devices

    E-Print Network [OSTI]

    Li, Zhuangzhi; Rochford, Caitlin; Baca, F. Javier

    2010-06-15T23:59:59.000Z

    A vertically aligned carbon nanofiber array coated with anatase TiO2 (CNF/TiO2) is an attractive possible replacement for the sintered TiO2 nanoparticle network in the original dye-sensitized solar cell (DSSC) design due to the potential...

  2. Leakage current and dielectric breakdown behavior in annealed SiO2 aerogel films

    E-Print Network [OSTI]

    Jo, Moon-Ho

    Leakage current and dielectric breakdown behavior in annealed SiO2 aerogel films Moon-Ho Jo behavior in annealed SiO2 aerogel films for intermetal dielectric applications was investigated in a metal­insulator­semiconductor structure. SiO2 aerogel films with porosities of 70% exhibited Poole­Frenkel conduction both before

  3. Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries

    E-Print Network [OSTI]

    Thygesen, Kristian

    -O2 batteries V. Viswanathan, K. S. Thygesen, J. S. Hummelshøj, J. K. Nørskov, G. Girishkumar et al limitations in non-aqueous Li-O2 batteries V. Viswanathan,1 K. S. Thygesen,2 J. S. Hummelshøj,3 J. K. Nørskov energy density battery couple. Such cells, however, show sudden death at capacities far below

  4. On the optical properties of Ag+15 ion beam irradiated TiO2 and SnO2 thin films

    E-Print Network [OSTI]

    Thakur, Hardeep; Thakur, P; Sharma, K K; Singh, Abhinav Pratap; Kumar, Yogesh; Kumar, Ravi; Chae, Keun Hwa

    2011-01-01T23:59:59.000Z

    In this study, the effects of 200 MeV Ag+15 ion irradiation on the optical properties of TiO2 and SnO2 thin films prepared by RF magnetron sputtering technique were investigated. These films were characterized by the UV-vis spectroscopy and it was observed that with increase in irradiation fluence the transmittance for the TiO2 films systematically increases while that for SnO2 decreases. Absorption spectra of the irradiated samples showed a minor changes in indirect bandgap from 3.44 to 3.59 eV for TiO2 while that for SnO2 significant modifications in the direct bandgap from 3.92 to 3.6 eV were observed on increasing irradiation fluence. The observed modifications in the optical properties of both TiO2 and SnO2 systems with irradiation can be attributed to controlled structural disorder/defects in the system.

  5. Investigation on the Charging Process of Li2O2-Based Air Electrodes in Li-O2 Batteries with Organic Carbonate Electrolytes

    SciTech Connect (OSTI)

    Xu, Wu; Viswanathan, Vilayanur V.; Wang, Deyu; Towne, Silas A.; Xiao, Jie; Nie, Zimin; Hu, Dehong; Zhang, Jiguang

    2011-04-15T23:59:59.000Z

    The charge processes of Li-O2 batteries were investigated by analyzing the gas evolution by in situ gas chromatography-mass spectroscopy (GC/MS) technique. The mixture of Li2O2/Fe3O4/Super P carbon/polyvinylidene fluoride (PVDF) was used as the starting air electrode material and 1M LiTFSI in carbonate-based solvents was used as electrolyte. It was found that Li2O2 is reactive to 1-methyl-2-pyrrolidinone and PVDF binder used in the electrode preparation. During the 1st charge (up to 4.6 V), O2 was the main component in the gases released. The amount of O2 measured by GC/MS was consistent with the amount of Li2O2 decomposed in the electrochemical process as measured by the charge capacity, indicative of the good chargeability of Li2O2. However, after the cell was discharged to 2.0 V in O2 atmosphere and re-charged to ~ 4.6 V in the second cycle, CO2 was dominant in the released gases. Further analysis of the discharged air electrode by X-ray diffraction and Fourier transform infrared spectroscopy indicated that lithium-containing carbonate species (lithium alkyl carbonate and/or Li2CO3) were the main reaction products. Therefore, compatible electrolyte and electrodes as well as the electrode preparation procedures need to be developed for long term operation of rechargeable Li-O2 or Li-air batteries.

  6. Ethanol Steam Reforming on Co/CeO2: The Effect of ZnO Promoter

    SciTech Connect (OSTI)

    Davidson, Stephen; Sun, Junming; Wang, Yong

    2013-12-02T23:59:59.000Z

    A series of ZnO promoted Co/CeO2 catalysts were synthesized and characterized using XRD, TEM, H2-TPR, CO chemisorption, O2-TPO, IR-Py, and CO2-TPD. The effects of ZnO on the catalytic performances of Co/CeO2 were studied in ethanol steam reforming. It was found that the addition of ZnO facilitated the oxidation of Co0 via enhanced oxygen mobility of the CeO2 support which decreased the activity of Co/CeO2 in C–C bond cleavage of ethanol. 3 wt% ZnO promoted Co/CeO2 exhibited minimum CO and CH4 selectivity and maximum CO2 selectivity. This resulted from the combined effects of the following factors with increasing ZnO loading: (1) enhanced oxygen mobility of CeO2 facilitated the oxidation of CHx and CO to form CO2; (2) increased ZnO coverage on CeO2 surface reduced the interaction between CHx/CO and Co/CeO2; and (3) suppressed CO adsorption on Co0 reduced CO oxidation rate to form CO2. In addition, the addition of ZnO also modified the surface acidity and basicity of CeO2, which consequently affected the C2–C4 product distributions.

  7. Density functional theory study of first-layer adsorption of ZrO2 and HfO2 on Ge(100)

    E-Print Network [OSTI]

    Kummel, Andrew C.

    Density functional theory study of first-layer adsorption of ZrO2 and HfO2 on Ge(100) T.J. Grassman on the Ge(100)-4 Â 2 surface. Surface binding geometries of metal-down (O­M­Ge) and oxygen-down (M­ O­Ge) were considered, including both adsorbate and displacement geometries of M­O­Ge. Calculated enthalpies

  8. Surface Passivation of Nanoporous TiO2 via Atomic Layer Deposition of ZrO2 for Solid-State Dye-Sensitized Solar Cell Applications

    E-Print Network [OSTI]

    to the spiro-OMeTAD. Introduction Dye-sensitized solar cells (DSCs) based on mesoporous titania and liquidSurface Passivation of Nanoporous TiO2 via Atomic Layer Deposition of ZrO2 for Solid-State Dye-Sensitized Solar Cell Applications Tina C. Li, Ma´rcio S. Go´es,,§ Francisco Fabregat-Santiago,*, Juan Bisquert

  9. Effect of Sodium on the Catalytic Properties of VOx/CeO2 Catalysts...

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

    dehydrogenation (ODH) of methanol. The effect of sodium on the surface structure, redox properties, and surface aciditybasicity of VOxCeO2 was investigated using hydrogen...

  10. Dye Surface Coating Enables Visible Light Activation of TiO2 Nanoparticles Leading to Degradation of

    E-Print Network [OSTI]

    Brown, Eric

    Dye Surface Coating Enables Visible Light Activation of TiO2 Nanoparticles Leading to Degradation that an alizarin red S ~ARS! dye coating on TiO2 nanoparticles enables visible light activation coatings on TiO2 nanoparticles can serve to enhance imaging, by clearly showing that dye coatings on TiO2

  11. Atmospheric O2//N2 changes, 19932002: Implications for the partitioning of fossil fuel CO2 sequestration

    E-Print Network [OSTI]

    Ho, David

    Atmospheric O2//N2 changes, 1993­­2002: Implications for the partitioning of fossil fuel CO2. Cassar (2005), Atmospheric O2/N2 changes, 1993­2002: Implications for the partitioning of fossil fuel CO2. The O2/N2 ratio of air is falling because combustion of fossil fuel and biomass both con- sume O2

  12. Ordered Array of Gold Semishells on TiO2 Spheres: An Ultrasensitive and Recyclable SERS Substrate

    E-Print Network [OSTI]

    Xiong, Qihua

    more semiconductor-noble metal nanocomposites were fabricated, such as TiO2/Ag, ZnO/Ag, ZnO/Au, TiO2/AuOrdered Array of Gold Semishells on TiO2 Spheres: An Ultrasensitive and Recyclable SERS Substrate, 639798, Singapore ABSTRACT: Ordered array of Au semishells on TiO2 spheres with controlled size

  13. Novel SiO2-based antioxidant compound with significantly extended life-time and activity

    E-Print Network [OSTI]

    Daraio, Chiara

    Nanoparticles Covalently Functionalized with Gallic Acid", ACS Applied Materials & Interfaces, Vol. 4,Issue 12 grafting on SiO2 nanoparticles Composition: SiO2 (FDA approved) ­ E551 Gallic acid (FDA approved) E310 15, 2013 Copyright ETH Zürich 3 Current antioxidants Phenols are potent antioxidants Gallic acid

  14. Conversion of 1,2-Propylene Glycol on Rutile TiO2(110). | EMSL

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

    Conversion of 1,2-Propylene Glycol on Rutile TiO2(110). Conversion of 1,2-Propylene Glycol on Rutile TiO2(110). Abstract: We have studied the reactions of 1,2-propylene glycol...

  15. Surface morphologies of SnO2(110) Matthias Batzill *, Khabibulakh Katsiev, Ulrike Diebold *

    E-Print Network [OSTI]

    Diebold, Ulrike

    ; Surface relaxation and reconstruction; Surface structure, morphology, roughness, and topography; TinSurface morphologies of SnO2(110) Matthias Batzill *, Khabibulakh Katsiev, Ulrike Diebold), and low energy electron diffraction (LEED) was used to investigate the surface morphology of SnO2(1 1 0

  16. Hard templating synthesis of mesoporous and nanowire SnO2 lithium battery anode materials

    E-Print Network [OSTI]

    Cho, Jaephil

    Hard templating synthesis of mesoporous and nanowire SnO2 lithium battery anode materials Hyesun materials for lithium batteries were prepared using KIT-6 and SBA-15 SiO2 templates as an anode material for lithium batteries due to its high capacity (>600 mAh gÀ1 ) compared with graphite

  17. MODELING AND CONTROL OF A O2/CO2 GAS TURBINE CYCLE FOR CO2 CAPTURE

    E-Print Network [OSTI]

    Foss, Bjarne A.

    MODELING AND CONTROL OF A O2/CO2 GAS TURBINE CYCLE FOR CO2 CAPTURE Lars Imsland Dagfinn Snarheim and control of a semi-closed O2/CO2 gas turbine cycle for CO2 capture. In the first part the process predictive control, Gas turbines, CO2 capture 1. INTRODUCTION Gas turbines are widely used for power

  18. Interaction of CO2 with Oxygen Adatoms on Rutile TiO2(110). ...

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

    CO2 with Oxygen Adatoms on Rutile TiO2(110). Interaction of CO2 with Oxygen Adatoms on Rutile TiO2(110). Abstract: The interactions of CO2 with oxygen adatoms (Oa’s) on...

  19. Supporting Materials Hierarchical TiO2/Si Nanowire Architecture with

    E-Print Network [OSTI]

    Wang, Xudong

    Supporting Materials Hierarchical TiO2/Si Nanowire Architecture with Photoelectrochemical Activity 1287) system was used for J-E measurement. Prior to potentiodynamic testing, back side of the sample surface was scratched by blade to remove semiconducting TiO2 and the other half surface was partially

  20. Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles and Nanosheets

    E-Print Network [OSTI]

    Henkelman, Graeme

    Morphological Dependence of Lithium Insertion in Nanocrystalline TiO2(B) Nanoparticles ABSTRACT: The lithium insertion behavior of nanoparticle (3-D) and nanosheet (2- D) architectures of TiO2(B-axis that reduces Li+ -Li+ interactions between C and A2 sites. The calculated lithiation potentials and degree

  1. Capacity Fade Studies of LiCoO2 Based Li-ion Cells Cycled at

    E-Print Network [OSTI]

    Popov, Branko N.

    in capacity of commercially available Sony 18650 Cells cycled at different temperatures. Perform rate of a Sony 18650 Li-ion cell Cathode (positive electrode) - LiCoO2. Anode (negative electrode) - MCMB. Cell capacity ­ 1.8 Ah #12;Characteristics of a Sony 18650 Li-ion cell Characteristics Positive LiCoO2 Negative

  2. Densification and microstructure development in spark plasma sintered WC6 wt% ZrO2 nanocomposites

    E-Print Network [OSTI]

    Srivastava, Kumar Vaibhav

    Densification and microstructure development in spark plasma sintered WC­6 wt% ZrO2 nanocomposites nanocomposite, spark plasma sintered at 1300 °C, for varying times of up to 20 min. The primary aim of this work investigation indicated that ZrO2 in the spark plasma sintered nanocomposite adopted an orthorhombic crystal

  3. Dual Phase Li4 Ti5O12–TiO2 Nanowire Arrays As Integrated...

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

    Phase Li4 Ti5O12–TiO2 Nanowire Arrays As Integrated Anodes For High-rate Lithium-ion Batteries. Dual Phase Li4 Ti5O12–TiO2 Nanowire Arrays As Integrated Anodes For...

  4. Multiscale Modeling of TiO2 Nanoparticle Production in Flame Reactors: Effect of Chemical Mechanism

    E-Print Network [OSTI]

    Raman, Venkat

    , catalysis, energy, and semiconductors. Titanium dioxide (TiO2) nanoparticles are traditionally used and Engineering Mechanics, The UniVersity of Texas, Austin, Texas 78712 For titanium dioxide (TiO2) nanoparticles in the flame with detailed titanium oxidation chemistry, compared to one-step chemistry. Finally, a large

  5. Fabrication of Microfibre-nanowire Junction Arrays of ZnO/SnO2 Composite

    E-Print Network [OSTI]

    Iglic, Ales

    nanocomposite sensitized with a D35-cpdt dye was investigated. A dye-sensitized solar cell (DSSC) with a Zn discussed. Keywords ZnO/SnO2 Nanocomposite, Dye-sensitized Solar Cell, Nanostructured Surfaces 1O/SnO2 nanocomposite photoanode based on a cobalt electrolyte achieved a solar-to-electricity conversion

  6. Enhanced Energy Conversion Efficiency of the Sr2+-Modified Nanoporous TiO2 Electrode Sensitized

    E-Print Network [OSTI]

    Huang, Yanyi

    efficiency achieved with dye-sensitized solar cells may be attributed to the nanoporous TiO2 electrode.3 photon to current efficiency of a solar cell based on the dye Ru[LL(NCS)2] (L ) 2,2-bipyridine-4 cell based on dye-sensitized nanoporous TiO2 thin film electrode, and power conversion efficiency

  7. Solar Energy Materials & Solar Cells 71 (2002) 261271 Photoelectric behavior of nanocrystalline TiO2

    E-Print Network [OSTI]

    Huang, Yanyi

    . A sandwich-type solar cell fabricated by this dye-sensitized nanocrystalline TiO2 film generated 6:1 mA cmÃ?2; Nanocrystalline TiO2; Dye sensitized solar cell; Terpyridyl ruthenium dyes; Photoelectrochemical solar cells unmatched performance in dye staff studied as solar cell sensitizer before 1997. Only recently, a black dye

  8. Laser processing of nanocrystalline TiO2 films for dye-sensitized solar cells

    E-Print Network [OSTI]

    Arnold, Craig B.

    Laser processing of nanocrystalline TiO2 films for dye-sensitized solar cells H. Kim,a) G. P­20 m thick) layers incorporated in dye-sensitized solar cells. Laser direct-write is a laser techniques to produce porous nc- TiO2 films required for dye-sensitized solar cells. The dye solar cells

  9. Hybrid Carbon Nanotubes-TiO2 Photoanodes for High Efficiency Dye-Sensitized Solar Cells

    E-Print Network [OSTI]

    Hybrid Carbon Nanotubes-TiO2 Photoanodes for High Efficiency Dye-Sensitized Solar Cells Kadiatou photoanodes for dye- sensitized solar cells (DSCs), based on nanocrystalline TiO2 with limited addition applied (i.e., soaking in TiCl4 to boost open circuit photovoltage). INTRODUCTION Dye-sensitized solar

  10. Investigation of the Production of O2(a1 ) in Rectangular

    E-Print Network [OSTI]

    Carroll, David L.

    is not simply a flow consisting primarily of O2(a) and O2(X) (as in classic COIL singlet-oxygen generation Oxygen- Iodine Laser (ElectricOIL) system. This continuous wave (cw) laser operating on the 1315 nm-section and multi-circular tube discharges. I. Introduction The electrically driven oxygen-iodine laser (Electric

  11. FischerTropsch synthesis on a model Co/SiO2 catalyst , Zhoujun Wang a

    E-Print Network [OSTI]

    Goodman, Wayne

    Fischer­Tropsch synthesis on a model Co/SiO2 catalyst Zhen Yan a , Zhoujun Wang a , Dragomir B Keywords: Model catalyst Cobalt catalyst Silica Fischer­Tropsch synthesis a b s t r a c t A model Co/SiO2 catalyst was prepared by depositing cobalt on silica films in ultrahigh vacuum condi- tions. Fischer­Tropsch

  12. Transformation plasticity and thermoelastic behavior in ZrO2-containing ceramics

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    565 Transformation plasticity and thermoelastic behavior in ZrO2-containing ceramics A. H. Heuer plasticity in Zr02-containing ceramics. The trans thermoélastique. Abstract.- Transformation plasticity in ZrO2, which is responsible for the high strength and high

  13. Application of SiO2 aerogel film with low dielectric constant to intermetal dielectrics

    E-Print Network [OSTI]

    Jo, Moon-Ho

    Application of SiO2 aerogel film with low dielectric constant to intermetal dielectrics Moon-Ho Jo aerogel film was characterized from its structural and chemical viewpoints. High porosity of material infrared spectroscopy (FT-IR) for their chemical states. The improved electrical properties of SiO2 aerogel

  14. Ultrafast optical nonlinearity in poly,,methylmethacrylate...-TiO2 nanocomposites

    E-Print Network [OSTI]

    Wei, Ji

    -quality, transparent films consisting of polymer-TiO2 hybrid nanocomposites, and on their linear optical properties.3Ultrafast optical nonlinearity in poly,,methylmethacrylate...-TiO2 nanocomposites H. I. Elim and W nanocomposites, which are synthesized by a simple technique of in-situ sol-gel/polymerization. The best figures

  15. A UV light enhanced TiO2/graphene device for oxygen sensing at room temperature

    E-Print Network [OSTI]

    Cao, Wenwu

    ­18 have been focused on the synthesis of hybrid TiO2/graphene nanocomposites, where high stability and others lack high sensitivity but a high-cost.12 Recently, hybrid of TiO2 with nanoscale carbon materials -bonded carbon atoms,19 has been extensively researched in photovoltaic and photocatalysis hybrid mate

  16. Europium-Doped TiO2 Hollow Nanoshells: Two-Photon Imaging of Cell Binding

    E-Print Network [OSTI]

    Kummel, Andrew C.

    Europium-Doped TiO2 Hollow Nanoshells: Two-Photon Imaging of Cell Binding Sergio Sandoval,,,§ Jian method to fabricate luminescent monodisperse 200 nm europium-doped hollow TiO2 nanoshell (NS) particles-functionalized polystyrene beads were used as templates, and the porous walls of europium-doped titania nanoshells were

  17. Dimerization Induced Deprotonation of Water on RuO2(110)

    SciTech Connect (OSTI)

    Mu, Rentao; Cantu Cantu, David; Lin, Xiao; Glezakou, Vassiliki Alexandra; Wang, Zhitao; Lyubinetsky, Igor; Rousseau, Roger J.; Dohnalek, Zdenek

    2014-10-02T23:59:59.000Z

    RuO2 has proven to be indispensable as a co-catalyst in numerous systems designed for photocatalytic water splitting. In this study we have carried out a detailed mechanistic study of water behavior on the most stable RuO2 face, RuO2(110), by employing variable temperature scanning tunneling microscopy and density functional theory calculations. We show that water monomers adsorb molecularly on Ru sites, become mobile above 238 K, diffuse along the Ru rows and form water dimers. The onset for dimer diffusion is observed at ~277 K indicating significantly higher diffusion barrier than that for monomers. More importantly, we find that water dimers deprotonate readily to form Ru-bound H3O2 and bridging OH species. The observed behavior is compared and contrasted with that observed for water on isostructural rutile TiO2(110).

  18. Formation of Interfacial Layer and Long-Term Cylability of Li-O-2 Batteries

    SciTech Connect (OSTI)

    Nasybulin, Eduard N.; Xu, Wu; Mehdi, Beata L.; Thomsen, Edwin C.; Engelhard, Mark H.; Masse, Robert C.; Bhattacharya, Priyanka; Gu, Meng; Bennett, Wendy D.; Nie, Zimin; Wang, Chong M.; Browning, Nigel D.; Zhang, Jiguang

    2014-07-28T23:59:59.000Z

    Extended cycling of the Li-O2 battery under full discharge/charge conditions is achievable upon selection of appropriate electrode materials and cycling protocol. However, the decomposition of the side products also contribute to the observed good cycling behavior of high capacity Li-O2 batteries. Quantitative analyses of the discharge and charge products reveals a quick switch from the predominant formation of Li2O2 to the predominant formation of side products during the first a few cycles of the Li-O2 batteries. After the switch, cycling stabilizes with a repeatable formation of Li2O2/side products at ~1:2 ratio. CNTs/Ru composite electrodes exhibits lower charge voltage and deliver 50 full discharge-charge cycles without sharp capacity drop. Ru coated glass carbon electrode can lead to more than 500 cycles without change in its cycling profiles. The better understanding on Li-O2 reaction processes developed in this work may lead to the further improvement on the long term cycling behavior of high capacity Li-O2 batteries.

  19. Microchannel Reactor System Design & Demonstration For On-Site H2O2 Production by Controlled H2/O2 Reaction

    SciTech Connect (OSTI)

    Adeniyi Lawal

    2008-12-09T23:59:59.000Z

    We successfully demonstrated an innovative hydrogen peroxide (H2O2) production concept which involved the development of flame- and explosion-resistant microchannel reactor system for energy efficient, cost-saving, on-site H2O2 production. We designed, fabricated, evaluated, and optimized a laboratory-scale microchannel reactor system for controlled direct combination of H2 and O2 in all proportions including explosive regime, at a low pressure and a low temperature to produce about 1.5 wt% H2O2 as proposed. In the second phase of the program, as a prelude to full-scale commercialization, we demonstrated our H2O2 production approach by ‘numbering up’ the channels in a multi-channel microreactor-based pilot plant to produce 1 kg/h of H2O2 at 1.5 wt% as demanded by end-users of the developed technology. To our knowledge, we are the first group to accomplish this significant milestone. We identified the reaction pathways that comprise the process, and implemented rigorous mechanistic kinetic studies to obtain the kinetics of the three main dominant reactions. We are not aware of any such comprehensive kinetic studies for the direct combination process, either in a microreactor or any other reactor system. We showed that the mass transfer parameter in our microreactor system is several orders of magnitude higher than what obtains in the macroreactor, attesting to the superior performance of microreactor. A one-dimensional reactor model incorporating the kinetics information enabled us to clarify certain important aspects of the chemistry of the direct combination process as detailed in section 5 of this report. Also, through mathematical modeling and simulation using sophisticated and robust commercial software packages, we were able to elucidate the hydrodynamics of the complex multiphase flows that take place in the microchannel. In conjunction with the kinetics information, we were able to validate the experimental data. If fully implemented across the whole industry as a result of our technology demonstration, our production concept is expected to save >5 trillion Btu/year of steam usage and >3 trillion Btu/year in electric power consumption. Our analysis also indicates >50 % reduction in waste disposal cost and ~10% reduction in feedstock energy. These savings translate to ~30% reduction in overall production and transportation costs for the $1B annual H2O2 market.

  20. Immobilizing Au Nanoparticles on SiO2 Surfaces Using Octadecylsiloxane Monolayers

    E-Print Network [OSTI]

    Southern California, University of

    of octadecylsiloxane (ODS) and also in SiO2 layers created by deposition and oxidation of ODS layers. The ODS of any layer. Depositing a second set of particles onto an ODS layer in contact with the substrate

  1. Excellent Sulfur Resistance of Pt/BaO/CeO2 Lean NOx Trap Catalysts...

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

    and CHF Peden.2008."Excellent Sulfur Resistance of PtBaOCeO2 Lean NOx Trap Catalysts."Applied Catalysis. B, Environmental 84(3-4):545-551. doi:10.1016j.apcatb.2008.05.009...

  2. Synthesis of TiO2 photocatalyst and study on their improvement technology of photocatalytic activity

    E-Print Network [OSTI]

    Boo, Jin-Hyo

    was evaluated by the measurements of the UV/vis. irradiation, infrared spectroscopy, XPS, and contact angleO2) plays an important role in a variety of technological applications ranging from sensors

  3. Formation of O Adatom Pairs and Charge Transfer upon O-2 Dissociation...

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

    details of O2 dissociation leading to the formation of oxygen adatom (Oa) pairs at terminal Ti sites. An intermediate, metastable Oa-Oa configuration with two nearest-neighbor O...

  4. Investigation of Local Environments in Nafion-SiO2 Composite...

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

    of the analysis of the Nafion-SiO2 composite membrane used in a vanadium redox flow battery by nuclear magnetic resonance (NMR) spectroscopy, X-ray photoelectron spectroscopy...

  5. Hole-mediated Photodecomposition of Trimehtyl Acetate on a TiO2...

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

    Acetate on a TiO2(001) Anatase Epitaxial Thin Film Surface. Abstract: Surfaces of titanium dioxide in both rutile and anatase polymorphs have attracted significant attention in...

  6. Reactive Ballistic Deposition of Porous TiO2 Films: Growth and...

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

    high-surface area films of TiO2 are synthesized by reactive ballistic deposition of titanium metal in an oxygen ambient. Auger electron spectroscopy (AES) is used to investigate...

  7. Properties of Structurally Excellent N-doped TiO2 Rutile. | EMSL

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

    Citation: Chambers SA, SH Cheung, V Shutthanandan, S Thevuthasan, MK Bowman, and AG Joly.2007."Properties of Structurally Excellent N-doped TiO2 Rutile."Chemical Physics...

  8. trans-K3[TcO2(CN)4]. | EMSL

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

    range. Citation: Chatterjee S, AS Del Negro, MK Edwards, B Twamley, JA Krause, and SA Bryan.2010."trans-K3TcO2(CN)4."Acta Crystallographica. Section E 66(8):i61 - i62....

  9. Invoking any Intel compiler with -g defaults to -O2 optimization...

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

    Invoking any Intel compiler with a Cray wrapper with -g defaults to -O2 optimization contrary to the Intel compiler man pages Invoking any Intel compiler with a Cray wrapper with...

  10. Porous TiO2 microspheres with tunable properties for photocatalytic air purification Alberto Naldoni a,

    E-Print Network [OSTI]

    Suslick, Kenneth S.

    2012 Keywords: TiO2 Nanostructured microsphere Silica Photocatalysis NOx a b s t r a c t The synthesis, photonic materials, batteries and membrane fuel cells, and photocatalysis [7­15]. Titanium dioxide

  11. Reproducible Automated Phosphopeptide Enrichment Using Magnetic TiO 2 and Ti-IMAC

    E-Print Network [OSTI]

    Tape, Christopher

    Reproducible, comprehensive phosphopeptide enrichment is essential for studying phosphorylation-regulated processes. Here, we describe the application of hyper-porous magnetic TiO2 and Ti-IMAC microspheres for uniform ...

  12. Ultrafast Photooxidation of Mn(II)-Terpyridine Complexes Covalently Attached to TiO2 Nanoparticles

    E-Print Network [OSTI]

    -energy conversion by dye-sensitized solar cells,1,2 photocatalysis,3-6 and molecular electronics.7,8 Most previous-cost, high-efficiency solar cell based on Ru-dye sensitization of colloidal TiO2 films.1 Presently, the most studies have been focused on TiO2 nanoparticles sensitized with Ru dyes,9,10 although IET in other

  13. Fuel and Fuel Additive Registration Testing of Ethanol-Diesel Blend for O2Diesel, Inc.

    SciTech Connect (OSTI)

    Fanick, E. R.

    2004-02-01T23:59:59.000Z

    O2 Diesel Inc. (formerly AAE Technologies Inc.) tested a heavy duty engine with O2Diesel (diesel fuel with 7.7% ethanol and additives) for regulated emissions and speciation of vapor-phase and semi-volatile hydrocarbon compounds. This testing was performed in support of EPA requirements for registering designated fuels and fuel additives as stipulated by sections 211(b) and 211(e) of the Clean Air Act.

  14. Electrochemical Properties of Disordered-Carbon-Coated SnO2 Nanoparticles for Li Rechargeable Batteries

    E-Print Network [OSTI]

    Park, Byungwoo

    Batteries Taeho Moon, Chunjoong Kim, Sun-Tae Hwang, and Byungwoo Park*,z School of Materials Science batteries.1-5 It is rationalized that the reactions of SnO2 with lithium are SnO2 + 4Li Sn + 2Li2O and Sn is to distribute nanoparticles uniformly on a large matrix such as graphite, mesoporous carbon, etc.12,13 However

  15. CO Oxidation at the Interface of Au Nanoclusters and the Stepped-CeO2(111) Surface

    SciTech Connect (OSTI)

    Kim H. Y.; Henkelman, G.

    2013-01-14T23:59:59.000Z

    To reveal the richer chemistry of CO oxidation by CeO2 supported Au Nanoclusters NCs)/Nanoparticles, we design a Au12 supported on a stepped-CeO2 model (Au/CeO2-step) and study various kinds of CO oxidation mechanisms at the interface of the Au/CeO2-step: oxygen spillover from the CeO2 to the Au NCs;2 CO oxidation by the O2 bound to the Au-Ce3+ interface;3 and CO oxidation by the Mars-van Krevelen (M-vK) mechanism.4 DFT+U calculations show that lattice oxygen at the CeO2 step edge oxidizes CO bound to Au NCs by the M-vK mechanism. CO2 desorption determines the rate of CO oxidation and the vacancy formation energy (Evac) is a reactivity descriptor for CO oxidation. The maximum Evac that insures spontaneous CO2 production is higher for the Au/CeO2-step than the Au/CeO2-surface suggesting that the CeO2-step is a better supporting material than the CeO2-surface for CO oxidation by the Au/CeO2. Our results also suggest that for CO oxidation by Au NCs supported on nano- or meso-structured CeO2, which is the case of industrial catalysts, the M-vK mechanism accounts for a large portion of the total activity.

  16. Results from ORNL characterization of ZrO2-500-AK2 - surrogate TRISO material

    SciTech Connect (OSTI)

    Kercher, Andrew K [ORNL; Hunn, John D [ORNL

    2005-06-01T23:59:59.000Z

    This document is a compilation of the characterization data for the TRISO-coated surrogate particles designated ZrO2-500-AK2 that was produced at Oak Ridge National Laboratory (ORNL) as part of the Advanced Gas Reactor Fuel Development and Qualification (AGR) program. The ZrO2-500-AK2 material contains nominally 500 {micro}m kernels of yttria-stabilized zirconia (YSZ) coated with all TRISO layers (buffer, inner pyrocarbon, silicon carbide, and outer pyrocarbon). The ZrO2-500-AK2 material was created for: (1) irradiation testing in the High Flux Isotope Reactor (HFIR) and (2) limited dissemination to laboratories as deemed appropriate to the AGR program. This material was created midway into a TRISO fuel development program to accommodate a sudden opportunity to perform irradiation testing on surrogate material. While the layer deposition processes were chosen based on the best technical understanding at the time, technical progress at ORNL has led to an evolution in the perceived optimal deposition conditions since the creation of ZrO2-500-AK2. Thus, ZrO2-500-AK2 contains a reasonable TRISO microstructure, but does differ significantly from currently produced TRISO surrogates and fuel at ORNL. In this document, characterization data of the ZrO2-500-AK2 surrogate includes: size, shape, coating thickness, and density.

  17. Composite WO3/TiO2 nanostructures for high electrochromic activity.

    SciTech Connect (OSTI)

    Reyes, Karla Rosa; Stephens, Zachary Dan.; Robinson, David B.

    2013-05-01T23:59:59.000Z

    A composite material consisting of TiO2 nanotubes (NTs) with WO3 electrodeposited homogeneously on its surface has been fabricated, detached from its substrate, and attached to a fluorine-doped tin oxide film on glass for application to electrochromic (EC) reactions. A paste of TiO2 made from commercially available TiO2 nanoparticles creates an interface for the TiO2 NT film to attach to the FTO glass, which is conductive and does not cause solution-phase ions in an electrolyte to bind irreversibly with the material. The effect of NT length on the current density and the EC contrast of the material were studied. The EC redox reaction seen in this material is diffusion- limited, having relatively fast reaction rates at the electrode surface. The composite WO3/TiO2 nanostructures showed higher ion storage capacity, better stability, enhanced EC contrast and longer memory time compared with the pure WO3 and TiO2.

  18. Deep observations of O2 toward a low-mass protostar with Herschel-HIFI

    E-Print Network [OSTI]

    Y?ld?z, Umut A; Goldsmith, Paul F; van Dishoeck, Ewine F; Melnick, Gary; Snell, Ronald; Liseau, Rene; Chen, Jo-Hsin; Pagani, Laurent; Bergin, Edwin; Caselli, Paola; Herbst, Eric; Kristensen, Lars E; Visser, Ruud; Lis, Dariusz C; Gerin, Maryvonne

    2013-01-01T23:59:59.000Z

    According to traditional gas-phase chemical models, O2 should be abundant in molecular clouds, but until recently, attempts to detect interstellar O2 line emission with ground- and space-based observatories have failed. Following the multi-line detections of O2 with low abundances in the Orion and rho Oph A molecular clouds with Herschel, it is important to investigate other environments, and we here quantify the O2 abundance near a solar-mass protostar. Observations of O2, at 487 GHz toward a deeply embedded low-mass Class 0 protostar, NGC 1333-IRAS 4A, are presented, using the HIFI instrument on the Herschel Space Observatory. Complementary data of the chemically related NO and CO molecules are obtained as well. The high spectral resolution data are analysed using radiative transfer models to infer column densities and abundances, and are tested directly against full gas-grain chemical models. The deep HIFI spectrum fails to show O2 at the velocity of the dense protostellar envelope, implying one of the low...

  19. Efficiency of clay-TiO2 nanocomposites on the photocatalytic elimination of a model hydrophobic air pollutant

    E-Print Network [OSTI]

    Kibanova, Daria

    2010-01-01T23:59:59.000Z

    Paris - Chemistry 2000, 3, 405-411. Clay-TiO 2 nanocompositenanocomposites Appl. Clay Sci. 2006, (28) Ooka, C. ;of TiO 2 -pillared clay on adsorption and photocatalysis of

  20. Preparation of TiO2(110)-(1x1) Surface via UHV Cleavage: An scanning...

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

    Preparation of TiO2(110)-(1x1) Surface via UHV Cleavage: An scanning tunneling microscopy study. Preparation of TiO2(110)-(1x1) Surface via UHV Cleavage: An scanning tunneling...

  1. Mineralization of Basalts in the CO2-H2O-SO2-O2 System. | EMSL

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

    SO2-O2 System. Mineralization of Basalts in the CO2-H2O-SO2-O2 System. Abstract: Sequestering carbon dioxide (CO2) containing minor amounts of co-contaminants in geologic...

  2. DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell

    E-Print Network [OSTI]

    Katsumoto, Shingo

    DFT-MD approach to TiO2/liquid interface systems for photocatalysis and dye-sensitised solar cell- namics (MD) analysis of TiO2/solution in- terfaces related to photocatalysis and dye- sensitized solar

  3. Integrated feature scale modeling of plasma processing of porous and solid SiO2 . I. Fluorocarbon etching

    E-Print Network [OSTI]

    Kushner, Mark

    Integrated feature scale modeling of plasma processing of porous and solid SiO2 . I. Fluorocarbon these issues, reaction mechanisms for fluorocarbon plasma etching of SiO2 in C2F6 , CHF3 , and C4F8 chemistries typically involve SiO2 based materials which are etched in fluorocarbon plasmas.6,7 Porous SiO2 PS is one

  4. Photodissociation of Ozone from 321 to 329 nm: The Relative Yields P2) with O2(X 3

    E-Print Network [OSTI]

    Houston, Paul L.

    Photodissociation of Ozone from 321 to 329 nm: The Relative Yields of O(3 P2) with O2(X 3 g - ), O2 Supporting Information ABSTRACT: Product imaging of O(3 P2) following dissociation of ozone has been used to determine the relative yields of the product channels O(3 P2) + O2(X 3 g - ) of ozone. All three channels

  5. Increasing the Conversion Efficiency of Dye-Sensitized TiO2 Photoelectrochemical Cells by Coupling to Photonic Crystals

    E-Print Network [OSTI]

    The mechanism of enhancing the light harvesting efficiency of dye-sensitized TiO2 solar cells by coupling TiO2Increasing the Conversion Efficiency of Dye-Sensitized TiO2 Photoelectrochemical Cells by Coupling to conventional single-crystal solar cells. In this cell, an optically excited dye injects electrons

  6. DOI: 10.1002/asia.201200349 Dye-Sensitized TiO2 Nanotube Solar Cells: Rational Structural and Surface

    E-Print Network [OSTI]

    Lin, Zhiqun

    DOI: 10.1002/asia.201200349 Dye-Sensitized TiO2 Nanotube Solar Cells: Rational Structural employed to substitute TiO2 nanoparticles for use in dye-sensitized solar cells. To fur- ther improve the performance of dye-sensitized TiO2 nanotube solar cells, efforts have been directed toward the optimization

  7. A Study of Oxygen Vacancy Formation and Annihilation in Submonolayer Coverages of TiO2 Dispersed on MCM-48

    E-Print Network [OSTI]

    Bell, Alexis

    A Study of Oxygen Vacancy Formation and Annihilation in Submonolayer Coverages of TiO2 Dispersed.932), suggesting the formation of oxygen vacancies. The fraction of Ti that could be reduced increased with TiO2 the TiO2 overlayer as the size of the titania patches increases. The amount of oxygen removed during

  8. Measurement of positive gain on the 1315 nm transition of atomic iodine pumped by O2,,a1

    E-Print Network [OSTI]

    Carroll, David L.

    state I 2 P3/2 . Conventionally, the O2 1 is produced by a liquid chemistry singlet oxygen generator of gain. © 2004 American Institute of Physics. [DOI: 10.1063/1.1784519] The classic chemical oxygen the metastable excited singlet oxygen molecule, O2 a1 [de- noted O2 1 hereafter], and the iodine atom ground

  9. Low-Temperature Desorption of N2O from NO on Rutile TiO2(110...

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

    Desorption of N2O from NO on Rutile TiO2(110)-1x1. Low-Temperature Desorption of N2O from NO on Rutile TiO2(110)-1x1. Abstract: We find that NO dosed on rutile TiO2(110)-1×1...

  10. Effects of electrolyte salts on the performance of Li-O2 batteries

    SciTech Connect (OSTI)

    Nasybulin, Eduard N.; Xu, Wu; Engelhard, Mark H.; Nie, Zimin; Burton, Sarah D.; Cosimbescu, Lelia; Gross, Mark E.; Zhang, Jiguang

    2013-02-05T23:59:59.000Z

    It is well known that the stability of nonaqueous electrolyte is critical for the rechargeable Li-O2 batteries. Although stability of many solvents used in the electrolytes has been investigated, considerably less attention has been paid to the stability of electrolyte salt which is the second major component. Herein, we report the systematic investigation of the stability of seven common lithium salts in tetraglyme used as electrolytes for Li-O2 batteries. The discharge products of Li-O2 reaction were analyzed by X-ray diffraction, X-ray photoelectron spectroscopy and nuclear magnetic resonance spectroscopy. The performance of Li-O2 batteries was strongly affected by the salt used in the electrolyte. Lithium tetrafluoroborate (LiBF4) and lithium bis(oxalato)borate (LiBOB) decompose and form LiF and lithium borates, respectively during the discharge of Li-O2 batteries. Several other salts, including lithium bis(trifluoromethane)sulfonamide (LiTFSI), lithium trifluoromethanesulfonate (LiTf), lithium hexafluorophosphate (LiPF6), lithium perchlorate (LiClO4) , and lithium bromide (LiBr) led to the discharge products which mainly consisted of Li2O2 and only minor signs of decomposition of LiTFSI, LiTf, LPF6 and LiClO4 were detected. LiBr showed the best stability during the discharge process. As for the cycling performance, LiTf and LiTFSI were the best among the studied salts. In addition to the instability of lithium salts, decomposition of tetraglyme solvent was a more significant factor contributing to the limited cycling stability. Thus a more stable nonaqueous electrolyte including organic solvent and lithium salt still need to be further developed to reach a fully reversible Li-O2 battery.

  11. Controls on Soluble Pu Concentrations in PuO2/Magnetite Suspensions

    SciTech Connect (OSTI)

    Felmy, Andrew R.; Moore, Dean A.; Pearce, Carolyn I.; Conradson, Steven D.; Qafoku, Odeta; Buck, Edgar C.; Rosso, Kevin M.; Ilton, Eugene S.

    2012-11-06T23:59:59.000Z

    Time-dependent reduction of PuO2(am) was studied over a range of pH values in the presence of aqueous Fe(II) and magnetite (Fe3O4) nanoparticles. At early time frames (up to 56 days) very little aqueous Pu was mobilized from PuO2(am), even though measured pH and redox potentials, coupled to equilibrium thermodynamic modeling indicated the potential for significant reduction of PuO2(am) to relatively soluble Pu(III). Introduction of Eu(III) or Nd(III) to the suspensions as competitive cations to displace possible sorbed Pu(III) resulted in the release of significant concentrations of aqueous Pu. However, the similarity of aqueous Pu concentrations that resulted from the introduction of Eu(III)/Nd(III) to suspensions with and without magnetite indicated that the Pu was displaced from the PuO2(am), not from magnetite. The fact that soluble forms of Pu can be displaced from the surface of PuO2(am) represents a potential, but previously unidentified, source of Pu to aqueous solution or subsurface groundwaters.

  12. Influence of Atomic Layer Deposition Temperatures on TiO2/n-Si MOS Capacitor

    SciTech Connect (OSTI)

    Wei, Daming [Kansas State University; Hossain, T [Kansas State University; Garces, N. Y. [Naval Research Laboratory, Washington, D.C.; Nepal, N. [Naval Research Laboratory, Washington, D.C.; Meyer III, Harry M [ORNL; Kirkham, Melanie J [ORNL; Eddy, C.R., Jr. [Naval Research Laboratory, Washington, D.C.; Edgar, J H [Kansas State University

    2013-01-01T23:59:59.000Z

    This paper reports on the influence of temperature on the structure, composition, and electrical properties of TiO2 thin films deposited on n-type silicon (100) by atomic layer deposition (ALD). TiO2 layers around 20nm thick, deposited at temperatures ranging from 100 to 300 C, were studied. Samples deposited at 250 C and 200 C had the most uniform coverage as determined by atomic force microscopy. The average carbon concentration throughout the oxide layer and at the TiO2/Si interface was lowest at 200 C. Metal oxide semiconductor capacitors (MOSCAPs) were fabricated, and profiled by capacitance-voltage techniques. Negligible hysteresis was observed from a capacitance-voltage plot and the capacitance in the accumulation region was constant for the sample prepared at a 200 C ALD growth temperature. The interface trap density was on the order of 1013 eV-1cm-2 regardless of the deposition temperature.

  13. Dendrimer-Encapsulated Ruthenium Nanoparticles as Catalysts for Lithium-O2 Batteries

    SciTech Connect (OSTI)

    Bhattacharya, Priyanka; Nasybulin, Eduard N.; Engelhard, Mark H.; Kovarik, Libor; Bowden, Mark E.; Li, Shari; Gaspar, Daniel J.; Xu, Wu; Zhang, Jiguang

    2014-12-01T23:59:59.000Z

    Dendrimer-encapsulated ruthenium nanoparticles (DEN-Ru) have been used as catalysts in lithium-O2 batteries for the first time. Results obtained from UV-vis spectroscopy, electron microscopy and X-ray photoelectron spectroscopy show that the nanoparticles synthesized by the dendrimer template method are ruthenium oxide instead of metallic ruthenium reported earlier by other groups. The DEN-Ru significantly improve the cycling stability of lithium (Li)-O2 batteries with carbon black electrodes and decrease the charging potential even at low catalyst loading. The monodispersity, porosity and large number of surface functionalities of the dendrimer template prevent the aggregation of the ruthenium nanoparticles making their entire surface area available for catalysis. The potential of using DEN-Ru as stand-alone cathode materials for Li-O2 batteries is also explored.

  14. Antioxidant and Antiradical SiO2 Nanoparticles Covalently Functionalized with Gallic Acid

    E-Print Network [OSTI]

    Daraio, Chiara

    Antioxidant and Antiradical SiO2 Nanoparticles Covalently Functionalized with Gallic Acid Yiannis with no impairment of their RSC. KEYWORDS: nanoantioxidant, DPPH radical, gallic acid, grafting, nanoparticle Zurich, Switzerland *S Supporting Information ABSTRACT: Gallic acid (GA) and its derivatives are natural

  15. NOx-Mediated Homogeneous Pathways for the Synthesis of Formaldehyde from CH4-O2 Mixtures

    E-Print Network [OSTI]

    Iglesia, Enrique

    CH4 conversion, because weaker C-H bonds in HCHO and CH3OH relative to CH4 lead to their fast that the O2 distribution along a reactor will not improve HCHO yields but may prove useful to inhibit NOx losses to less reactive N-compounds. 1. Introduction The practical conversion of remote natural gas

  16. Adsorption of Nucleic Acid Components on Rutile (TiO2) Surfaces

    E-Print Network [OSTI]

    Sverjensky, Dimitri A.

    Adsorption of Nucleic Acid Components on Rutile (TiO2) Surfaces H. James Cleaves II,1 Caroline M and horizontal gene transfer. The adsorption of mono-, oligo-, and polynucleotides and their components obtained from studies of other minerals. In contrast with recent studies of nucleotide adsorption on Zn

  17. StatetoState Quantum Dynamics of O + O2 Isotope Exchange

    E-Print Network [OSTI]

    Maccabe, Barney

    StatetoState Quantum Dynamics of O + O2 Isotope Exchange Reactions Reveals Non body (M). An in depth understanding of the bimolecular isotope exchange reactions will shed light on the surprising and significant enrichment of heavy ozone isotopomers discovered in the stratosphere more than

  18. Short communication TiO2 nanoparticles-decorated carbon nanotubes for significantly improved

    E-Print Network [OSTI]

    Short communication TiO2 nanoparticles-decorated carbon nanotubes for significantly improved-Remediation and Pollution Control, Nanchang Hangkong University, Nanchang 330063, China h i g h l i g h t s g r a p h i c Carbon nanotube Microbial fuel cell a b s t r a c t A facile and reliable method has been developed

  19. SnO2 Filled Mesoporous Tin Phosphate High Capacity Negative Electrode for Lithium Secondary Battery

    E-Print Network [OSTI]

    Cho, Jaephil

    SnO2 Filled Mesoporous Tin Phosphate High Capacity Negative Electrode for Lithium Secondary Battery insulators, and optics.1-6 On the other hand, their applications to electrode materials in lithium secondary batteries have received little attention because of the very limited candidates.7,8 Recently

  20. Branched CNT@SnO2 nanorods@carbon hierarchical heterostructures for lithium ion

    E-Print Network [OSTI]

    Qi, Limin

    highly reversible lithium storage behavior and excellent rate capability. The reversible capacity diffusivity and electronic conductivity, which is unfavorable for its applications in high-power devices. Designing hybrid materials of SnO2 nanostructures with carbon-based materials with desirable structures

  1. Mechanism of O2 Activation and Methanol Production by (Di(2-pyridyl)methanesulfonate)PtII

    E-Print Network [OSTI]

    Goddard III, William A.

    Mechanism of O2 Activation and Methanol Production by (Di(2- pyridyl)methanesulfonate)PtII Me observed for the SN2 functionalization to form methanol by two isomeric (dpms)PtIV Me(OH)2 complexes, one conversion of methane to methanol at low temper- ature is crucial for transportation of shale gas produced

  2. Carbon monoxide annealed TiO2 nanotube array electrodes for efficient biosensor applications

    E-Print Network [OSTI]

    Cao, Guozhong

    by anodic oxidation of titanium foil followed with O2 and CO annealing were employed as matrices nanostructures by means of acidic anodization of titanium foils.14,15 The diameters and lengths of the TNT can bone­implant inter- actions. In addition, doping with nitrogen, carbon, and boron has been reported

  3. Scanning tunneling microscopic studies of SiO2 thin film supported metal nano-clusters

    E-Print Network [OSTI]

    Min, Byoung Koun

    2005-11-01T23:59:59.000Z

    synthesized on a Mo(112) single crystal. The electronic and geometric structure of the SiO2 thin film was investigated by STM combined with LEED, Auger electron spectroscopy (AES), and X-ray photoelectron spectroscopy (XPS). The relationship between defects...

  4. A MICROSTRUCTURED CATHODE FOR FUEL CELL WITH SELF-REGULATED O2 BUBBLE CREATION AND CONSUMPTION

    E-Print Network [OSTI]

    pumping mechanism [1]. In the bubble pumping mechanism, carbon dioxide generated inside the anodic channel forms bubbles that fill the channel and directionally grow away from the check valve. The carbon dioxideA MICROSTRUCTURED CATHODE FOR FUEL CELL WITH SELF-REGULATED O2 BUBBLE CREATION AND CONSUMPTION

  5. Effect of Niobium on the Defect Chemistry and Oxidation Kinetics of Tetragonal ZrO2

    E-Print Network [OSTI]

    Yildiz, Bilge

    Effect of Niobium on the Defect Chemistry and Oxidation Kinetics of Tetragonal ZrO2 Uuganbayar, Massachusetts 02139, United States ABSTRACT: Zirconium-niobium alloys are currently proposed for applications the effect of an extrinsic defect, niobium (Nb) dopant, on the defect equilibria and charge transfer

  6. Atmospheric Pressure Deposition of Fluorinedoped SnO2 Thin Films from Organotin Fluorocarboxylate Precursors. 

    E-Print Network [OSTI]

    Mahon, Mary F; Molloy, Kieran C; Stanley, Joanne E; Rankin, David W H; Robertson, Heather E; Johnston, Blair F

    2005-01-01T23:59:59.000Z

    Nine organotin fluorocarboxylates RnSnO2CRf (n = 3, R = Bu, Rf = CF3, C2F5, C3F7, C7F15; R = Et, Rf = CF3, C2F5; R = Me, Rf = C2F5; n = 2, R =Me, Rf = CF3) have been synthesised; key examples have been used to deposit ...

  7. Most of the world's titanium output is refined into titanium dioxide (TiO2

    E-Print Network [OSTI]

    Torgersen, Christian

    Most of the world's titanium output is refined into titanium dioxide (TiO2 ), which is used to give.S. Geological Survey (USGS) supports science to understand · How and where titanium resources form and concentrate in the Earth's crust · How titanium resources interact with the environment to affect human

  8. Deposition dynamics and chemical properties of size-selected Ir clusters on TiO2

    E-Print Network [OSTI]

    Anderson, Scott L.

    reserved. Keywords: Iridium; Clusters; Titanium oxide; X-ray photoelectron spectroscopy; Low energy ion report a study of Irn/TiO2 samples prepared by size and energy-selected deposition of Irþ n (n ¼ 1, 2, 5 in the zero oxidation state, and there are no significant shifts in Ir 4f binding energy with cluster size

  9. Dopant location identification in Nd3+ -doped TiO2 nanoparticles

    E-Print Network [OSTI]

    Frenkel, Anatoly

    Dopant location identification in Nd3+ -doped TiO2 nanoparticles W. Li Department of Materials. The identification of dopant position and its local environ- ment are essential to explore the effect of doping. X and Technology, Gaithersburg, Maryland 20899, USA C. Ni Department of Materials Science and Engineering

  10. Photoelectrochemical hydrogen production from water/ methanol decomposition using Ag/TiO2 nanocomposite

    E-Print Network [OSTI]

    coal and gasoline [3]. Moreover, hydrogen can be used in fuel cells to generate electricity, or directly as a transportation fuel [4]. Hydrogen can be generated from hydrocarbons and water resourcesPhotoelectrochemical hydrogen production from water/ methanol decomposition using Ag/TiO2

  11. Formation of Calcium Phosphate Whiskers in Hydrogen Peroxide (H2O2) Solutions at 901C

    E-Print Network [OSTI]

    Tas, A. Cuneyt

    )2) powders were aged in unstirred 30% H2O2 solutions at 901C for 48 h in ordinary glass media bottlesH, Buchs, Switzerland) were placed in a 250 mL capacity Pyrex s glass media bottle (Catalog No: 215 into the bottle. The bottle was tight- ly capped and manually shaken for 1 min, followed by keeping the bottle

  12. Formation of CO precursors during char gasification with O2, CO2 and H2O

    E-Print Network [OSTI]

    Truong, Thanh N.

    Formation of CO precursors during char gasification with O2, CO2 and H2O Alejandro Montoya a are presented to get insight into an unified mechanism of uncatalyzed carbon gasification. D 2002 Elsevier Science B.V. All rights reserved. Keywords: Gasification; Chemisorption; Molecular simulation; Surface

  13. Enhanced Photovoltaic Performance of Nanostructured Hybrid Solar Cell Using Highly Oriented TiO2 Nanotubes

    E-Print Network [OSTI]

    Cao, Guozhong

    -called third generation of solar cells including dye-sensitized solar cells, DSCs2,3 and organic phoEnhanced Photovoltaic Performance of Nanostructured Hybrid Solar Cell Using Highly Oriented TiO2 nanotubes can be effectively controlled for the suitable use for a hybrid solar cell by varying the diameter

  14. Hierarchical TiO2Si nanowire architecture with photoelectrochemical activity under visible light illumination

    E-Print Network [OSTI]

    Wang, Xudong

    systems are currently less competitive than common solar panels, which to a great extent limits decoration approach opens a new window to tailoring electrical properties of TiO2 for wider spectrum solar energy harvesting and conversion. Owing to the abundance, cleanness, potentially low-cost

  15. Investigation of the Rechargeability of Li-O2 Batteries in Non-aqueous Electrolyte

    SciTech Connect (OSTI)

    Xiao, Jie; Hu, Jian Z.; Wang, Deyu; Hu, Dehong; Xu, Wu; Graff, Gordon L.; Nie, Zimin; Liu, Jun; Zhang, Jiguang

    2011-07-01T23:59:59.000Z

    In order to understand the nature of the limited cycle life and poor energy efficiency associated with the secondary Li-O¬2 batteries the discharge products of primary Li-O2 cells at different depth of discharge (DOD) are systematically analyzed in this work. It is revealed that if discharged to 2.0 V a small amount of Li2O2 coexist with Li2CO3 and RO-(C=O)-OLi) in alkyl carbonate-based electrolyte. Further discharging the air electrodes to below 2.0 V the amount of Li2CO3 and LiRCO3 increases significantly due to the severe electrolyte decomposition. There is no Li2O detected in this alkyl carbonate electrolyte regardless of DOD. It is also found that the alkyl carbonate based electrolyte begins to decompose at 4.0 V during charging under the combined influences from the high surface area carbon, the nickel metal current collector and the oxygen atmosphere. Accordingly the impedance of the Li-O2 cell continues to increase after each discharge and recharge process indicating a repeated plating of insoluble lithium salts on the carbon surface. Therefore the whole carbon electrode becomes completely insulated only after a few cycles and loses the function of providing active tri-phase regions for the Li-oxygen batteries.

  16. Optical excitations of metallic nanoclusters buried in TiO2 for solar photochemistry

    E-Print Network [OSTI]

    to the solar spectrum.3 A natural dielectric to consider is to encapsulate these metal clusters supported on TiOptical excitations of metallic nanoclusters buried in TiO2 for solar photochemistry Fei WangV range, a much better match to the solar spectrum than the 3.8 eV Ag plasmon. AFM measurements indicate

  17. Inorganic-modified semiconductor TiO2 nanotube arrays for photocatalysis

    E-Print Network [OSTI]

    Lin, Zhiqun

    Inorganic-modified semiconductor TiO2 nanotube arrays for photocatalysis Mengye Wang,ab James Ioccozia,b Lan Sun,*a Changjian Lin*a and Zhiqun Lin*b Semiconductor photocatalysis is a promising resistance, and nontoxicity. This Review briefly introduces the key mechanisms of photocatalysis, highlights

  18. Probing the Failure Mechanism of SnO2 Nanowires for Sodium-ion Batteries

    SciTech Connect (OSTI)

    Gu, Meng; Kushima, Akihiro; Shao, Yuyan; Zhang, Jiguang; Liu, Jun; Browning, Nigel D.; Li, Ju; Wang, Chong M.

    2013-09-30T23:59:59.000Z

    Non-lithium metals such as sodium have attracted wide attention as a potential charge carrying ion for rechargeable batteries, performing the same role as lithium in lithium- ion batteries. As sodium and lithium have the same +1 charge, it is assumed that what has been learnt about the operation of lithium ion batteries can be transferred directly to sodium batteries. Using in-situ TEM, in combination with DFT calculations, we probed the structural and chemical evolution of SnO2 nanowire anodes in Na-ion batteries and compared them quantitatively with results from Li-ion batteries [Science 330 (2010) 1515]. Upon Na insertion into SnO2, a displacement reaction occurs, leading to the formation of amorphous NaxSn nanoparticles covered by crystalline Na2O shell. With further Na insertion, the NaxSn core crystallized into Na15Sn4 (x=3.75). Upon extraction of Na (desodiation), the NaxSn core transforms to Sn nanoparticles. Associated with a volume shrinkage, nanopores appear and metallic Sn particles are confined in hollow shells of Na2O, mimicking a peapod structure. These pores greatly increase electrical impedance, therefore naturally accounting for the poor cyclability of SnO2. DFT calculations indicate that Na+ diffuses 30 times slower than Li+ in SnO2, in agreement with in-situ TEM measurement. Insertion of Na can chemo-mechanically soften the reaction product to greater extent than in lithiation. Therefore, in contrast to the lithiation of SnO2, no dislocation plasticity was seen ahead of the sodiation front. This direct comparison of the results from Na and Li highlights the critical role of ionic size and electronic structure of different ionic species on the charge/discharge rate and failure mechanisms in these batteries.

  19. Preparation and electrochemical/thermal properties of LiNi0.74Co0.26O2 cathode material

    E-Print Network [OSTI]

    Park, Byungwoo

    oxygen as a result of decomposition into MxOy (MCo or Mn) and O2. The LiNiO2 phase also shows a lower

  20. Two-stage epitaxial growth of vertically-aligned SnO2 nano-rods on(001) ceria

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

    Solovyov, Vyacheslav F. [Brookhaven National Lab. (BNL), Upton, NY (United States); Wu, Li-jun [Brookhaven National Lab. (BNL), Upton, NY (United States); Rupich, Martin W. [American Superconductor, Devens, MA (United States); Sathyamurthy, Srivatsan [American Superconductor, Devens, MA (United States); Li, Xiaoping [American Superconductor, Devens, MA (United States); Li, Qiang [Brookhaven National Lab. (BNL), Upton, NY (United States)

    2014-12-01T23:59:59.000Z

    Growth of high-aspect ratio oriented tin oxide, SnO2, nano-rods is complicated by a limited choice of matching substrates. We show that a (001) cerium oxide, CeO2, surface uniquely enables epitaxial growth of tin-oxide nano-rods via a two-stage process. First, (100) oriented nano-wires coat the ceria surface by lateral growth, forming a uniaxially-textured SnO2 deposit. Second, vertical SnO2nano-rods nucleate on the deposit by homoepitaxy. We demonstrate growth of vertically oriented 1-2 ?m long nano-rods with an average diameter of ?20 nm.

  1. Rhodium Catalysts in the Oxidation of CO by O2 and NO: Shape, Composition, and Hot Electron Generation

    E-Print Network [OSTI]

    Renzas, James R.

    2010-01-01T23:59:59.000Z

    the manifold was filled with 40 Torr CO (Praxair, UHP), 100Torr O 2 (Praxair, UHP), and abalance of He (Praxair, UHP) initially at atmospheric

  2. Efficiency of clay-TiO2 nanocomposites on the photocatalytic elimination of a model hydrophobic air pollutant

    E-Print Network [OSTI]

    Kibanova, Daria

    2010-01-01T23:59:59.000Z

    of semiconductor photocatalysis Chem. Rev. 1995, 95, 69-effluents by TiO 2 photocatalysis Catalysis Today 2000, 63,clay on adsorption and photocatalysis of gaseous molecules

  3. Reactivity and reaction intermediates for acetic acid adsorbed on CeO2(111)

    SciTech Connect (OSTI)

    Calaza, Florencia [Max Planck Society, Fritz Haber Institute; Chen, Tsung-Liang [ORNL; Mullins, David R [ORNL; Xu, Ye [Louisiana State University; Overbury, Steven {Steve} H [ORNL

    2015-01-01T23:59:59.000Z

    Adsorption and reaction of acetic acid on a CeO2(1 1 1) surface was studied by a combination of ultra-highvacuum based methods including temperature desorption spectroscopy (TPD), soft X-ray photoelectronspectroscopy (sXPS), near edge X-ray absorption spectroscopy (NEXAFS) and reflection absorption IRspectroscopy (RAIRS), together with density functional theory (DFT) calculations. TPD shows that thedesorption products are strongly dependent upon the initial oxidation state of the CeO2surface, includingselectivity between acetone and acetaldehyde products. The combination of sXPS and NEXAFS demon-strate that acetate forms upon adsorption at low temperature and is stable to above 500 K, above whichpoint ketene, acetone and acetic acid desorb. DFT and RAIRS show that below 500 K, bridge bondedacetate coexists with a moiety formed by adsorption of an acetate at an oxygen vacancy, formed bywater desorption.

  4. Carbon Clusters as Possible Defects in the SiC-SiO2 Interface

    SciTech Connect (OSTI)

    Dang, Hongli [ORNL; Ramkumar, Gudipati [unknown; Yang, Liu [unknown; Li, Ying [ORNL; Peterson, Heather [unknown; Chisholm, Matthew F [ORNL; Biggerstaff, Trinity Leigh [ORNL; Duscher, Gerd [University of Tennessee, Knoxville (UTK); Wang, Sanwu [ORNL

    2009-01-01T23:59:59.000Z

    High state densities in the band gap of the SiC-SiO2 interface significantly reduce the channel mobilities in SiC-based high-temperature/high-power microelectronics. Investigations of the nature of the interface defects are thus of great importance. While several possible defects including very small carbon clusters with up to four carbon atoms have been identified by first-principles theory, larger carbon clusters as possible defects have attracted less attention. Here, we report first-principles quantum-mechanical calculations for two larger carbon clusters, the C10 ring and the C20 fullerence, in the SiC-SiO2 interface. We find that both carbon clusters introduce significant states in the band gap. The states extend over the entire band gap with higher densities in the upper half of the gap, thus accounting for some of the interface trap densities observed experimentally

  5. Active Oxygen on Au/TiO2 Catalysts DOI: 10.1002/anie.201102062 Active oxygen on a Au/TiO2 catalyst Formation, stability and CO

    E-Print Network [OSTI]

    Pfeifer, Holger

    1 Active Oxygen on Au/TiO2 Catalysts DOI: 10.1002/anie.201102062 Active oxygen on a Au/TiO2 are the activation of molecular oxygen, the active site for this reaction step, and the nature of the catalytically active oxygen species present under working conditions.[3;9-15] Stiehl et al. had shown that molecularly

  6. Electron-Stimulated Reactions and O-2 Production in Methanol-Covered Amorphous Solid Water Films

    SciTech Connect (OSTI)

    Akin, Minta C.; Petrik, Nikolay G.; Kimmel, Gregory A.

    2009-03-14T23:59:59.000Z

    The low-energy, electron-stimulated desorption (ESD) of molecular products from amorphous solid water (ASW) films capped with methanol is investigated versus methanol coverage (0 - 4 x 1015 cm-2) at 50 K using 100 eV incident electrons. The major ESD products from a monolayer of methanol on ASW are quite similar to the ESD products from bulk methanol film: H2, CH4, H2O, C2H6, CO, CH2O, and CH3OH. For 40 ML ASW films, the molecular oxygen, hydrogen, and water ESD yields from the ASW are suppressed with increasing methanol coverage, while the CH3OH ESD yield increases proportionally to the methanol coverage. The suppression of the water ESD products by methanol is consistent with the non-thermal reactions occurring preferentially at or near the ASW/vacuum interface and not in the interior of the film. The water and molecular hydrogen ESD yields from the water layer decrease exponentially with the methanol cap coverage with 1/e constants of ~ 0.6 x 1015 cm-2 and 1.6 x 1015 cm-2, respectively. In contrast, the O2 ESD from the water layer is very efficiently quenched by small amounts of methanol (1/e ~ 6.5 x 1013 cm-2). The rapid suppression of O2 production by small amounts of methanol is due to reactions between CH3OH and the precursors for the O2 - mainly OH radicals. A kinetic model for the O2 ESD which semi-quantitatively accounts for the observations is presented.

  7. Mesoporous TiO2-B Microspheres with Superior Rate Performance for Lithium Ion Batteries

    SciTech Connect (OSTI)

    Liu, Hansan [ORNL; Bi, Zhonghe [ORNL; Sun, Xiao-Guang [ORNL; Unocic, Raymond R [ORNL; Paranthaman, Mariappan Parans [ORNL; Dai, Sheng [ORNL; Brown, Gilbert M [ORNL

    2011-01-01T23:59:59.000Z

    Mesoporous TiO2-B microsperes with a favorable material architecture are designed and synthesized for high power lithium ion batteries. This material, combining the advantages of fast lithium transport with a pseudocapacitive mechanism, adequate electrode-electrolyte contact and compact particle packing in electrode layer, shows superior high-rate charge-discharge capability and long-time cyclability for lithium ion batteries.

  8. SnO2:F Coated Duplex Stainless Steel for PEM Fuel Cell Bipolar Plates

    SciTech Connect (OSTI)

    Wang, H.; Turner, J. A.

    2008-01-01T23:59:59.000Z

    Duplex 2205 stainless steel was deposited with 0.6 {micro}m thick SnO2:F coating; coated steel was characterized for PEMFC bipolar plate application. Compared with bare alloy, interfacial contact resistance (ICR) values of the coated 2205 steel are higher. SnO2:F coating adds its own resistance to the air-formed film on the steel. In a PEMFC anode environment, a current peak of ca. 25 {micro}A/cm2 registered at ca. 30 min for coated 2205 steel. It stabilized at ca. 2.0 {approx} -1.0 {micro}A/cm2. This peak is related to the complicated process of coating dissolution and oxide-layer formation. Anodic-cathodic current transfer occurred at ca. 200 min polarization. In a PEMFC cathode environment, current was stable immediately after polarization. The stable current was ca. 0.5 {approx} 2.0 {micro}A/cm2 during the entire polarization period. AES depth profiles with tested samples and ICP analysis with the tested solutions confirmed the excellent corrosion resistance of the SnO2:F coated 2205 alloy in simulated PEMFC environments.

  9. Atomistic Studies of Cation Transport in Tetragonal ZrO2 During Zirconium Corrosion

    SciTech Connect (OSTI)

    Xian-Ming Bai; Yongfeng Zhang; Michael R. Tonks

    2013-10-01T23:59:59.000Z

    Zirconium alloys are the major fuel cladding materials in current reactors. The water-side corrosion is one of the major degradation mechanisms of these alloys. During corrosion the transport of oxidizing species in zirconium dioxide (ZrO2) determines the corrosion kinetics. Previously it has been argued that the outward diffusion of cation ions is important for forming protective oxides. In this work, the migration of Zr defects in tetragonal ZrO2 is studied with temperature accelerated dynamics and molecular dynamics simulations. The results show that Zr interstitials have anisotropic diffusion and migrate preferentially along the [001] or c direction in tetragonal ZrO2. The compressive stresses can increase the Zr interstitial migration barrier significantly. The migration barriers of some defect clusters can be much lower than those of point defects. The migration of Zr interstitials at some special grain boundaries is much slower than in a bulk oxide. The implications of these atomistic simulation results in the Zr corrosion are discussed.

  10. Electrochemical behavior of LiCoO2 as aqueous lithium-ion battery electrodes Riccardo Ruffo a

    E-Print Network [OSTI]

    Cui, Yi

    Electrochemical behavior of LiCoO2 as aqueous lithium-ion battery electrodes Riccardo Ruffo 2008 Available online xxxx Keywords: LiCoO2 Aqueous electrolyte LiNO3 Lithium-ion battery Cathode substrate using the procedures typical for the study of electrodes for lithium-ion batteries in organic

  11. Mossbauer spectroscopic and x-ray diffraction studies of FeSiO2 nanocomposite soft magnetic materials

    E-Print Network [OSTI]

    Yang, De-Ping

    Mo¨ssbauer spectroscopic and x-ray diffraction studies of FeÕSiO2 nanocomposite soft magnetic. The compositions of the precursor and the successive heat-treated samples have been investigated by 57 Fe Mo¨ssbauer a synthesis of Fe/SiO2 nanocomposites and a study of their magnetic and structural properties using Mo¨ssbauer

  12. Surface-initiated polymerization from TiO2 nanoparticle surfaces through a biomimetic initiator: A new route toward

    E-Print Network [OSTI]

    Surface-initiated polymerization from TiO2 nanoparticle surfaces through a biomimetic initiator radical polymerization (SI-ATRP) gave rise to PMMA polymer shell layers tethered to TiO2 nanoparticle functionalized metal oxide nanoparticles that may be useful for construction of functional polymer nanocomposites

  13. Thermal behavior of localized surface plasmon resonance of Au/TiO2 core/shell nanoparticle arrays

    E-Print Network [OSTI]

    Thermal behavior of localized surface plasmon resonance of Au/TiO2 core/shell nanoparticle arrays/shell nanoparticle arrays. Thermal annealing is carried out in three different routes, i.e., pre-TiO2 annealing, post various metallic nanostructures, core/shell nanoparticles exhibit high LSPR tunability and ap- plicability

  14. Controlled Nanoparticle Metal Phosphates (Metal = Al, Fe, Ce, and Sr) Coatings on LiCoO2 Cathode Materials

    E-Print Network [OSTI]

    Cho, Jaephil

    Controlled Nanoparticle Metal Phosphates (Metal = Al, Fe, Ce, and Sr) Coatings on LiCoO2 Cathode and annealing temperature are used for MPO4 nanoparticle coatings M = Al, Fe, Ce, and SrH on a LiCoO2 cathode, the extent of the coating coverage is influenced by the nanoparticle size or morphology. Nanoparticles AlPO4

  15. Combination of two catalytic sites in a novel nanocrystalline TiO2iron tetrasulfophthalocyanine material provides better

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    ). This reveals that sulfonic acid groups are chemisorbed as sulfonates onto the TiO2 nanoparticles. XPS spectra-isophorone suggesting a cooperative effect between TiO2 and FePcS catalytic sites. Nano-sized functional hybrid and bromide ammonium salts as catalysts.1 This synthetic approach could allow to introduce acid

  16. Modeling of implantation and mixing damage during etching of SiO2 over Si in fluorocarbon plasmas

    E-Print Network [OSTI]

    Kushner, Mark

    Modeling of implantation and mixing damage during etching of SiO2 over Si in fluorocarbon plasmas- sions (CD).3 An example of this process is fluorocarbon plasma etching of trenches and vias in SiO2 and stopping on a crystalline Si layer. The fluorocarbon radicals produced in the plasma deposit a polymer

  17. Preparation and characterization of VOx/TiO2 catalytic coatings on stainless steel plates for structured catalytic reactors.

    E-Print Network [OSTI]

    Boyer, Edmond

    for structured catalytic reactors. Thierry Giornelli, Axel Löfberg* and Elisabeth Bordes-Richard Unité de.Lofberg@univ-lille1.fr Abstract The parameters to be controlled to coat metallic walls by VOx/TiO2 catalysts which) was chosen because of its large application in industrial catalytic reactors. TiO2 films on stainless steel

  18. Optimisation of Accurate Rutile TiO2 (110), (100), (101) and (001) Surface Models from Periodic DFT Calculations

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    1 Title Optimisation of Accurate Rutile TiO2 (110), (100), (101) and (001) Surface Models from of this study was to optimise accurate rutile TiO2 surfaces models that will be used in further calculations(1)69156869 Fax: +0033(1)69157150 Abstract In this paper, geometric bulk parameters, bulk moduli, energy gaps

  19. Evidence for Strain-Induced Local Conductance Modulations in Single-Layer Graphene on SiO2

    E-Print Network [OSTI]

    Yeh, Nai-Chang

    Evidence for Strain-Induced Local Conductance Modulations in Single-Layer Graphene on SiO2 M. L, California Institute of Technology, Pasadena, CA 91125 (Dated: June 8, 2009) Graphene has emerged modulations in the local conductance of single- layer graphene on SiO2 substrates from scanning tunneling

  20. Measurements of Atmospheric O2 Variations at the WLEF Tall-tower Site Figure 4. Comparison to

    E-Print Network [OSTI]

    Stephens, Britton B.

    adapted a commercially available fuel-cell detector to make the first atmospheric O2 measurements from. The fuel-cell instrument has successfully measured O2 concentrations at the WLEF tall-tower research site in Environmental Sciences, CU, Boulder, Colorado, 2 NOAA Climate Monitoring and Diagnostics Laboratory, Boulder

  1. Deposition of TiO2 thin films using RF magnetron sputtering method and study of their surface characteristics

    E-Print Network [OSTI]

    Boo, Jin-Hyo

    , Sungkyunkwan University, Suwon 440-746, South Korea Available online 27 October 2004 Abstract Titanium dioxide Titanium dioxide (TiO2) has many excellent physical pro- perties such as a high dielectric constant films such as TiO2 and TiN. Generally, high flows of the reactive gases such as oxygen and nitrogen

  2. Influence of Nitrogen Doping on the Defect Formation and Surface Properties of TiO2 Rutile and Anatase

    E-Print Network [OSTI]

    Diebold, Ulrike

    Influence of Nitrogen Doping on the Defect Formation and Surface Properties of TiO2 Rutile, New Orleans, Louisiana 70118, USA (Received 25 July 2005; published 20 January 2006) Nitrogen doping numbers: 68.35.ÿp, 81.05.Je, 82.65.+r Titanium dioxide (TiO2) is a good photocatalyst for the remediation

  3. Performance study of commercial LiCoO2 and spinel-based Li-ion cells

    E-Print Network [OSTI]

    Popov, Branko N.

    -ion cells and Sony 18650 cells using non-stoichiometric spinel and LiCoO2, respectively, as positive at the cathode and loss of active material at both electrodes due to electrolyte oxidation. For the Sony cells Science B.V. All rights reserved. Keywords: Li-ion cells; LiCoO2; Cell-Batt1 ; Capacity fade; Sony 18650

  4. Improved Lithium Ion Behavior Properties of TiO2@Graphitic-like Carbon Core@Shell Nanostructure

    E-Print Network [OSTI]

    Cao, Guozhong

    Improved Lithium Ion Behavior Properties of TiO2@Graphitic-like Carbon Core@Shell Nanostructure Min Intercalation Electrochemistry Capacitance Lithium Ion batteries A B S T R A C T We demonstrate TiO2@graphitic on the electrode surface and enhanced lithium ion intercalation, leading to lower charge transfer resistance

  5. The electrochemical reactions of SnO2 with Li and Na: a study using thin films and mesoporous carbons

    SciTech Connect (OSTI)

    Gorka, Joanna [ORNL; Baggetto, Loic [ORNL; Keum, Jong Kahk [ORNL; Mahurin, Shannon Mark [ORNL; Mayes, Richard T [ORNL; Dai, Sheng [ORNL; Veith, Gabriel M [ORNL

    2015-01-01T23:59:59.000Z

    In this work we have determined the room temperature electrochemical reactivity of SnO2 thin films and mesoporous carbons filled with SnO2 anodes with Na, and compare the results with those obtained during the reaction with Li. We show that SnO2 can reversibly deliver up to 6.2 Li/SnO2 whereas the reaction with Na is significantly limited. The initial discharge capacity is equivalent to less than 4 Na/SnO2, which is expected to correspond to the formation of 2 Na2O and Sn. This limited discharge capacity suggests the negative role of the formed Na2O matrix upon the reversible reaction of Sn clusters. Moreover, the reversible cycling of less than 1 Na/SnO2, despite the utilization of 6-7 nm SnO2 particles, is indicative of sluggish reaction kinetics. The origin of this significant capacity reduction is likely due to the formation of a diffusion limiting interface. Furthermore, there is a larger apparent hysteresis compared to Li. These results point to the need to design composite structures of SnO2 nanoparticles with suitable morphological and conductivity components.

  6. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    174 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise-mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed in the United States 94% of titanium mineral concentrates was consumed by domestic titanium dioxide (TiO2) pigment

  7. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    174 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise-mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed in the United States 95% of titanium mineral concentrates was consumed by domestic titanium dioxide (TiO2) pigment

  8. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless otherwise noted)

    E-Print Network [OSTI]

    176 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless surface mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed deposits was zircon. About 97% of titanium mineral concentrates was consumed by domestic TiO2 pigment

  9. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    172 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise-mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed in the United States. About 95% of titanium mineral concentrates was consumed by domestic titanium dioxide (TiO2) pigment

  10. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless otherwise noted)

    E-Print Network [OSTI]

    178 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless surface mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed deposits was zircon. About 97% of titanium mineral concentrates was consumed by domestic TiO2 pigment

  11. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    178 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise-mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed in the United States 94% of titanium mineral concentrates was consumed by domestic titanium dioxide (TiO2) pigment

  12. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    178 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise mining operations in Florida, Georgia, and Virginia. The value of titanium mineral concentrates consumed deposits was zircon. About 97% of titanium mineral concentrates was consumed by domestic TiO2 pigment

  13. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    176 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise mining operations in Florida, Georgia, and Virginia. The value of titanium mineral concentrates consumed deposits was zircon. About 97% of titanium mineral concentrates was consumed by domestic TiO2 pigment

  14. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise noted)

    E-Print Network [OSTI]

    172 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2 unless otherwise-mining operations in Florida and Virginia. The value of titanium mineral concentrates consumed in the United States 94% of titanium mineral concentrates was consumed by domestic titanium dioxide (TiO2) pigment

  15. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of TiO2 content, unless otherwise noted)

    E-Print Network [OSTI]

    174 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of TiO2 content, unless otherwise-mineral sands operations in Florida and Virginia. The value of titanium mineral concentrates consumed deposits was zircon. About 95% of titanium mineral concentrates was consumed by TiO2 pigment producers

  16. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless otherwise noted)

    E-Print Network [OSTI]

    176 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless-mineral sands operations in Florida and Virginia. The value of titanium mineral concentrates consumed deposits was zircon. About 95% of titanium mineral concentrates was consumed by TiO2 pigment producers

  17. Oriented Hierarchical Porous TiO2 Nanowires on Ti Substrate: Evolution of Nanostructures for Dye-Sensitized Solar Cells

    E-Print Network [OSTI]

    Park, Byungwoo

    of highly-oriented anatase TiO2 nanocrystals, are adopted as photoelectrodes in dye-sensitized solar cells. [1­4]. In particular, lightweight and flexible dye-sensitized solar cells (DSSCs) have received muchOriented Hierarchical Porous TiO2 Nanowires on Ti Substrate: Evolution of Nanostructures for Dye-Sensitized

  18. First-principles study of magnetism in spinel MnO2 Dane Morgan and Billie Wang

    E-Print Network [OSTI]

    Ceder, Gerbrand

    First-principles study of magnetism in spinel MnO2 Dane Morgan and Billie Wang Department to calculate the ground state, transition tem- perature, and thermodynamic properties of magnetic excitations in spinel MnO2 . The magnetic interactions are mapped onto a Heisenberg model whose exchange interactions

  19. Highly-Selective and Reversible O2 Binding in Cr3(1,3,5-benzenetricarboxylate)2

    E-Print Network [OSTI]

    , 2010; E-mail: jrlong@berkeley.edu The separation of O2 from air is carried out in industry using, as in postcombustion capture, O2 is separated from the N2 in air prior to combustion. Advantages of this scenario cryogenic distillation on a scale of 100 Mtons/year,1 as well as using zeolites in portable devices

  20. CO oxidation over Ru(0001) at near-atmospheric pressures: From chemisorbed oxygen to RuO2

    E-Print Network [OSTI]

    Goodman, Wayne

    modulation Infrared reflection absorption spectroscopy Reaction kinetics a b s t r a c t RuO2(110) was formed polarization modulation infrared reflection absorption spectroscopy (PM-IRAS) and post-reaction Auger electronCO oxidation over Ru(0001) at near-atmospheric pressures: From chemisorbed oxygen to RuO2 Feng Gao

  1. Suppression of Cobalt Dissolution from the LiCoO2 Cathodes with Various Metal-Oxide Coatings

    E-Print Network [OSTI]

    Park, Byungwoo

    and Engineering and Research Center for Energy Conversion and Storage, Seoul National University, Seoul, Korea b Department of Applied Chemistry, Kumoh National Institute of Technology, Gumi, Korea ZrO2-coated LiCoO2 due to its high energy density and good cycling-life performance. However, even though the theoretical

  2. Chemically grown TiO2 on glass with superior photocatalytic properties G. Kenanakis a,b,

    E-Print Network [OSTI]

    : Titanium dioxide thin films Degussa P25 TiO2 Sol­gel technique Photocatalysis Stearic acid Methylene blue of photocatalysis for various applications such as water treatment, air purification and fuel cells [1­5]. TiO2

  3. High Density n-Si/n-TiO2 Core/Shell Nanowire Arrays with Enhanced Photoactivity

    SciTech Connect (OSTI)

    Hwang, Yun Jeong; Boukai, Akram; Yang, Peidong

    2008-11-15T23:59:59.000Z

    There are currently great needs to develop low-cost inorganic materials that can efficiently perform solar water splitting as photoelectrolysis of water into hydrogen and oxygen has significant potential to provide clean energy. We investigate the Si/TiO2 nanowire heterostructures to determine their potential for the photooxidation of water. We observed that highly dense Si/TiO2 core/shell nanowire arrays enhanced the photocurrent by 2.5 times compared to planar Si/TiO2 structure due to their low reflectance and high surface area. We also showed that n-Si/n-TiO2 nanowire arrays exhibited a larger photocurrent and open circuit voltage than p-Si/n-TiO2 nanowires due to a barrier at the heterojunction.

  4. Importance of Diffusion in Methanol Photochemistry on TiO2(110)

    SciTech Connect (OSTI)

    Shen, Mingmin; Acharya, Danda P.; Dohnalek, Zdenek; Henderson, Michael A.

    2012-12-06T23:59:59.000Z

    The photoactivity of methanol on the rutile TiO2(110) surface is shown to depend on the ability of methanol to diffuse on the surface and find sites active for its thermal dissociation to methoxy. Temperature programmed desorption (TPD) results show that the extent of methanol photodecomposition to formaldehyde is negligible on the clean TiO2(110) surface at 100 K due to a scarcity of sites that can convert (photoinactive) methanol to (photoactive) methoxy. The extent of photoactivity at 100 K significantly increases when methanol is coadsorbed with oxygen, however only those molecules able to adsorb near (next to) a coadsorbed oxygen species are active. Preannealing coadsorbed methanol and oxygen to above 200 K prior to UV irradiation results in a significant increase in photoactivity. Scanning tunneling microscopy (STM) images clearly show that the advent of increased photoactivity in TPD correlates with the onset of methanol diffusion along the surface’s Ti4+ rows at ~200 K. These results demonstrate that optimizing thermal processes (such as diffusion or proton transfer reactions) can be critical to maximizing photocatalytic reactivity on TiO2 surfaces. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle under contract DEAC05-76RL01830. The research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

  5. Role of Water in Methanol Photochemistry on Rutile TiO2(110)

    SciTech Connect (OSTI)

    Shen, Mingmin; Henderson, Michael A.

    2012-08-07T23:59:59.000Z

    Photochemistry of the molecularly and dissociatively adsorbed forms of methanol on the vacuum-annealed rutile TiO2(110) surface was explored using temperature programmed desorption (TPD), both with and without coadsorbed water. Methoxy, and not methanol, was confirmed as the photochemically active form of adsorbed methanol on this surface. UV irradiation of methoxy-covered TiO2(110) lead to depletion of the methoxy coverage and formation of formaldehyde and a surface OH group. Coadsorbed water did not promote either molecular methanol photochemistry or thermal decomposition of methanol to methoxy. However, terminal OH groups (OHt), prepared by coadsorption of water and oxygen atoms, thermally converted molecularly adsorbed methanol to methoxy at 120 K, thus enabling photoactivity. While chemisorbed water molecules had no influence on methoxy photochemistry, water molecules hydrogen-bonded in the second layer to bridging oxygen (Obr) sites inhibited the methoxy photodecomposition to formaldehyde. From this we conclude that Obr sites accept protons from the hole-mediated conversion of methoxy to formaldehyde. These results provide new fundamental understanding of the hole-scavenging role of methanol in photochemical processes on TiO2-based materials and how water influences this photochemistry. This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL) is a multiprogram national laboratory operated for DOE by Battelle under contract DEAC05-76RL01830. The research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory.

  6. Carbonate-H2O2 Leaching for Sequestering Uranium from Seawater

    SciTech Connect (OSTI)

    Pan, Horng-Bin [University of Idaho, Moscow] [University of Idaho, Moscow; Weisheng, Liao [University of Idaho, Moscow] [University of Idaho, Moscow; Wai, Chien [University of Idaho, Moscow] [University of Idaho, Moscow; Oyola, Yatsandra [ORNL] [ORNL; Janke, Christopher James [ORNL] [ORNL; Tian, Guoxin [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL); Rao, Linfeng [Lawrence Berkeley National Laboratory (LBNL)] [Lawrence Berkeley National Laboratory (LBNL)

    2014-01-01T23:59:59.000Z

    Uranium adsorbed on amidoxime-based polyethylene fiber in simulated seawater can be quantitatively eluted at room temperature using 1M Na2CO3 containing 0.1 M H2O2. This efficient elution process is probably due to formation of an extremely stable uranyl-peroxo-carbonato complex in the carbonate solution. After washing with water, the sorbent can be reused with little loss of uranium loading capacity. Possible existence of this stable uranyl species in ocean water is also discussed.

  7. Modeling of durability of polyelectrolyte membrane of O2/H2 fuel cell

    E-Print Network [OSTI]

    Atrazhev, Vadim V

    2014-01-01T23:59:59.000Z

    In this paper, we discuss critical aspects of the mechanisms and features of polymer proton exchange membrane (PEM) degradation in low-temperature H2/O2 fuel cell. In this paper, we focused on chemical mechanism of OH radical generation and their distribution in operational fuel cell. According to the current concept, free radicals are generated from hydrogen and oxygen crossover gases at the surface of Pt particles that precipitated in the membrane. We explicitly calculate Pt precipitation rate and electrochemical potential distribution in the membrane that controls it. Based on radical generation rate and Pt distribution we calculate degradation rate of the membrane taking advantage of simple kinetics equations.

  8. DFT+U Study of CeO2 and Its Native Defects

    E-Print Network [OSTI]

    Huang, Bolong; Gillen, Roland; Robertson, John

    2014-10-14T23:59:59.000Z

    in solid state fuel cells2, as a catalyst3-6, as a high-dielectric constant gate oxide7, and in resistance random access memories (ReRAM)8. Many properties of CeO2 are determined by its intrinsic defects9-23 and the unusual behavior of the semi-core Ce 4f... averaging scheme46 for spin- orbital coupling effect. The RRKJ method is chosen as optimization of pseudopotentials47. The PBE functional was chosen for PBE+U calculations with a kinetic cutoff energy of 750eV, which expands the valence electrons states...

  9. 2.0 COrE lOgO 2.01 overview

    E-Print Network [OSTI]

    Lotze, Heike K.

    2.0 COrE lOgO 2.01 overview 2.02 cLear space and minimum size 2.03 exampLes of pLacement on coLied to the core Logo 2.08 appLying the Logo properLy 2.09 LinKs to daLhousie authorized core Logo AuguST 2014 with real substance and stature, and seen as a vibrant, welcoming community. Our core logo is the visual

  10. Principles of water oxidation and O2-based hydrocarbon transformation by multinuclear catalytic sites

    SciTech Connect (OSTI)

    Musaev, Djamaladdin G [Chemistry, Emory University; Hill, Craig L [Chemistry, Emory University; Morokuma, Keiji [Chemistry, Emory University

    2014-10-28T23:59:59.000Z

    Abstract The central thrust of this integrated experimental and computational research program was to obtain an atomistic-level understanding of the structural and dynamic factors underlying the design of catalysts for water oxidation and selective reductant-free O2-based transformations. The focus was on oxidatively robust polyoxometalate (POM) complexes in which a catalytic active site interacts with proximal metal centers in a synergistic manner. Thirty five publications in high-impact journals arose from this grant. I. Developing an oxidatively and hydrolytically stable and fast water oxidation catalyst (WOC), a central need in the production of green fuels using water as a reductant, has proven particularly challenging. During this grant period we have designed and investigated several carbon-free, molecular (homogenous), oxidatively and hydrolytically stable WOCs, including the Rb8K2[{Ru4O4(OH)2(H2O)4}(?-SiW10O36)2]·25H2O (1) and [Co4(H2O)2(?-PW9O34)2]10- (2). Although complex 1 is fast, oxidatively and hydrolytically stable WOC, Ru is neither abundant nor inexpensive. Therefore, development of a stable and fast carbon-free homogenous WOC, based on earth-abundant elements became our highest priority. In 2010, we reported the first such catalyst, complex 2. This complex is substantially faster than 1 and stable under homogeneous conditions. Recently, we have extended our efforts and reported a V2-analog of the complex 2, i.e. [Co4(H2O)2(?-VW9O34)2]10- (3), which shows an even greater stability and reactivity. We succeeded in: (a) immobilizing catalysts 1 and 2 on the surface of various electrodes, and (b) elucidating the mechanism of O2 formation and release from complex 1, as well as the Mn4O4L6 “cubane” cluster. We have shown that the direct O-O bond formation is the most likely pathway for O2 formation during water oxidation catalyzed by 1. II. Oxo transfer catalysts that contain two proximal and synergistically interacting redox active metal centers in the active site form another part of considerable interest of our grant because species with such sites [including methane monooxygenase (MMO) and more] are some of the most effective oxygenase catalysts known. Our team conducted the following research on ?-M2-Keggin complexes: (a) investigated stability of the trimer [{Fe3(OH)3(H2O)2}3(?-SiW10O36)3]15-, 4, in water, and developed the chemistry and catalysis of the di-iron centered POM, [?(1,2)-SiW10{Fe(OH)}2O38]6-, 5, in organic solvents (Figure 2). We also study the thermodynamic and structural stability of ?-M2-Keggin in aqueous media for different M’s (d-electron metals). We have defined two structural classes of POMs with proximally bound d-electron metal centers. We refer to these structural isomers of the {?-M2SiW10} family of POMs as “in-pocket” and “out-of pocket”. We have elucidated the factors controlling the structure and stability of the V, Fe, Ru, Tc, Mo and Rh derivatives of [(SiO4)M2(OH)2W10O32]4- using a range of computational tools. We have: (a) demonstrated that heteroatom X in these polyanions may function as an “internal switch” for defining the ground electronic states and, consequently, the reactivity of the ?-M2-Keggin POM complexes; (b) elucidated reactivity of divacant lacunary species and polyperoxotungstates (PPTs), {Xn+O4[WO(O2)2]4}n-, which could be degradation products of ?-M2-Keggin complexes in aqueous media; (c) elucidated the role of the POM ligand in stabilization of {Ru2} and {(Ru-oxo)2} fragments in the reactant and product of the reaction of {?-[(Xn+O4)Ru2(OH)2W10O32]}(8-n)- (where X = Si4+, P5+ and S6+) with O2, and (d) the mechanisms of olefin epoxidation catalyzed by these di-d-transition metal substituted and divacant lacunary ?-M2-Keggin complexes. III. Complementing the efforts presented above was the development of less time-consuming but reasonably accurate computational methods allowing one to explore more deeply large catalytic systems. We developed Reactive Force Field (ReaxFF) to study interaction of the targeted POMs with water, pro

  11. Measurements of the Cerenkov light emitted by a TeO2 crystal

    E-Print Network [OSTI]

    F. Bellini; N. Casali; I. Dafinei; M. Marafini; S. Morganti; F. Orio; D. Pinci; M. Vignati; C. Voena

    2012-12-12T23:59:59.000Z

    Bolometers have proven to be good instruments to search for rare processes because of their excellent energy resolution and their extremely low intrinsic background. In this kind of detectors, the capability of discriminating alpha particles from electrons represents an important aspect for the background reduction. One possibility for obtaining such a discrimination is provided by the detection of the Cerenkov light which, at the low energies of the natural radioactivity, is only emitted by electrons. In this paper, the results of the analysis of the light emitted by a TeO2 crystal at room temperature when transversed by a cosmic ray are reported. Light is promptly emitted after the particle crossing and a clear evidence of its directionality is also found. These results represent a strong indication that Cerenkov light is the main, if not even the only, component of the light signal in a TeO2 crystal. They open the possibility to make large improvements in the performance of experiments based on this kind of materials

  12. On the consistency of QCBED structure factor measurements for TiO2 (Rutile)

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

    Spence, J.C.H [Arizona State University; Friis, J. [Norwegian University of Science and Technology; Zuo, J.M [University of Illinois, Urbana, IL; Jiang, B.

    2003-10-01T23:59:59.000Z

    The same Bragg reflection in TiO2 from twelve different CBED patterns (from different crystals, orientations and thicknesses) are analysed quantitatively in order to evaluate the consistency of the QCBED method for bond-charge mapping. The standard deviation in the resulting distribution of derived X-ray structure factors is found to be an order of magnitude smaller than that in conventional X-ray work , and the standard error (0.026% for FX(110)) is slightly better than obtained by the X-ray Pendellosung method applied to silicon. This is sufficiently accuracy to distinguish between atomic, covalent and ionic models of bonding. We describe the importance of extracting experimental parameters from CCD camera characterization, and of surface oxidation and crystal shape. The current experiments show that the QCBED method is now a robust and powerful tool for low order structure factor measurement, which does not suffer from the large extinction (multiple scattering) errors which occur in inorganic X-ray crystallography, and may be applied to nanocrystals. Our results will be used to understand the role of d electrons in the chemical bonding of TiO2.

  13. On the Consistency of QCBED Structure Factor Measurements for TiO2 (Rutile)

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

    Jiang, Bin; Zuo, Jian-Min; Friis, Jesper; Spence, John C.H.

    2003-10-01T23:59:59.000Z

    The same Bragg reflection in TiO2 from twelve different CBED patterns (from different crystals, orientations and thicknesses) are analysed quantitatively in order to evaluate the consistency of the QCBED method for bond-charge mapping. The standard deviation in the resulting distribution of derived X-ray structure factors is found to be an order of magnitude smaller than that in conventional X-ray work, and the standard error (0.026% for FX(110)) is slightly better than obtained by the X-ray Pendellosung method applied to silicon. This is sufficiently accuracy to distinguish between atomic, covalent and ionic models of bonding. We describe the importance of extractingmore »experimental parameters from CCD camera characterization, and of surface oxidation and crystal shape. The current experiments show that the QCBED method is now a robust and powerful tool for low order structure factor measurement, which does not suffer from the large extinction (multiple scattering) errors which occur in inorganic X-ray crystallography, and may be applied to nanocrystals. Our results will be used to understand the role of d electrons in the chemical bonding of TiO2.« less

  14. New Insights into Reaction Mechanisms of Ethanol Steam Reforming on Co-ZrO2

    SciTech Connect (OSTI)

    Sun, Junming; Karim, Ayman M.; Mei, Donghai; Engelhard, Mark H.; Bao, Xinhe; Wang, Yong

    2015-01-01T23:59:59.000Z

    The reaction pathway of ethanol steam reforming on Co-ZrO2 has been identified and the active sites associated with each step are proposed. Ethanol is converted to acetaldehyde and then to acetone, followed by acetone steam reforming. More than 90% carbon was found to follow this reaction pathway. N2-Sorption, X-ray Diffraction (XRD), Temperature Programmed Reduction (TPR), in situ X-ray Photoelectron Spectroscopy (XPS), Transmission Electron Microscopy, as well as theoretical Density Functional Theory (DFT) calculations have been employed to identify the structure and functionality of the catalysts, which was further used to correlate their performance in ESR. It was found that metallic cobalt is mainly responsible for the acetone steam reforming reactions; while, CoO and basic sites on the support play a key role in converting ethanol to acetone via dehydrogenation and condensation/ketonization reaction pathways. The current work provides fundamental understanding of the ethanol steam reforming reaction mechanisms on Co-ZrO2 catalysts and sheds light on the rational design of selective and durable ethanol steam reforming catalysts.

  15. Redox Active Layer-by-Layer Structures containing MnO2 Nanoparticles

    SciTech Connect (OSTI)

    Bazito, Fernanda; O'Brien, Robert; Buttry, Daniel A.

    2005-02-01T23:59:59.000Z

    Nanoscale materials provide unique properties that will enable new technologies and enhance older ones. One area of intense activity in which nanoscale materials are being used is in the development of new functional materials for battery applications. This effort promises superior materials with properties that circumvent many of the problems associated with traditional battery materials. Previously we have worked on several approaches for using nanoscale materials for application as cathode materials in rechargeable Li batteries. Our recent work has focused on synthesizing MnO2 nanoparticles and using these in layer-by-layer (LbL) structures to probe the redox properties of the nanoparticles. We show that the aqueous colloidal nanoparticles produced by butanol reduction of tetramethylammonium permanganate can be trapped in thin films using a layer-by-layer deposition approach, and that these films are both redox active and exhibit kinetically facile electrochemical responses. We show cyclic voltammetry of MnO2 colloidal nanoparticles entrapped in a LbL thin film at an ITO electrode surface using poly(diallyldimethylammonium chloride) (PDDA). CV experiments demonstrate that Li+ insertion accompanies Mn(IV) reduction in LiClO4 supporting electrolytes, and that reduction is hindered in supporting electrolytes containing only tetrabutylammonium cations. We also show that electron propagation through multilayer films is facile, suggesting that electrons percolate through the films via electron exchange between nanoparticles.

  16. Water adsorption on O(2x2)/Ru(0001) from STM experiments and first-principles calculations

    E-Print Network [OSTI]

    Cabrera-Sanfelix, P.; Sanchez-Portal, D.; Mugarza, A.; Shimizu, T.K.; Salmeron, M.; Arnau, A.

    2007-01-01T23:59:59.000Z

    indicate top, hcp and fcc adsorption sites respectively. TheWater adsorption on O(2x2)/Ru(0001) from STM experiments andand experimental study of water adsorption on Ru(0001) pre-

  17. In Situ Generation of Few-Layer Graphene Coatings on SnO2-SiC...

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

    In Situ Generation of Few-Layer Graphene Coatings on SnO2-SiC Core-Shell Nanoparticles for High-Performance Lithium-Ion Storage. In Situ Generation of Few-Layer Graphene Coatings...

  18. Vehicle Technologies Office Merit Review 2015: Efficient Rechargeable Li/O2 Batteries Utilizing Stable Inorganic Molten Salt Electrolytes

    Broader source: Energy.gov [DOE]

    Presentation given by Liox at 2015 DOE Hydrogen and Fuel Cells Program and Vehicle Technologies Office Annual Merit Review and Peer Evaluation Meeting about efficient rechargeable Li/O2 batteries...

  19. Tuning the oxide/organic interface: Benzene on SnO2,,101... Matthias Batzill,a)

    E-Print Network [OSTI]

    Diebold, Ulrike

    Tuning the oxide/organic interface: Benzene on SnO2,,101... Matthias Batzill,a) Khabibulakh Katsiev,16 As a model molecule for simulating an organic semiconductor film benzene was chosen as a simple -conjugated

  20. Patterned Growth of TiO2 Nanowires on Titanium Substrates Jong-Yoon Ha1;2

    E-Print Network [OSTI]

    Lin, Liwei

    with the (001) and (110) side facets. This facile approach to TiO2 NW fabrication with fast induction heating for application in catalysis,1) optical devices,2) gas and humidity sensors,3,4) solar cells,5) Li-ion batteries,6-catalyst VLS method in an inductively heated reactor to synthesize TiO2 NWs on a Ti foil substrate patterned

  1. Adsorption of L-aspartate to rutile (a-TiO2): Experimental and theoretical surface complexation studies

    E-Print Network [OSTI]

    Sverjensky, Dimitri A.

    Adsorption of L-aspartate to rutile (a-TiO2): Experimental and theoretical surface complexation the adsorption of L-aspartate on the surface of rutile (a-TiO2, pHPPZC = 5.4) in NaCl(aq) over a wide range of pH, ligand-to-solid ratio and ionic strength, using potentiometric titrations and batch adsorption

  2. Antireflection and SiO2 Surface Passivation by Liquid-Phase Chemistry for Efficient Black Silicon Solar Cells: Preprint

    SciTech Connect (OSTI)

    Yuan, H. C.; Oh, J.; Zhang, Y.; Kuznetsov, O. A.; Flood, D. J.; Branz, H. M.

    2012-06-01T23:59:59.000Z

    We report solar cells with both black Si antireflection and SiO2 surface passivation provided by inexpensive liquid-phase chemistry, rather than by conventional vacuum-based techniques. Preliminary cell efficiency has reached 16.4%. Nanoporous black Si antireflection on crystalline Si by aqueous etching promises low surface reflection for high photon utilization, together with lower manufacturing cost compared to vacuum-based antireflection coating. Ag-nanoparticle-assisted black Si etching and post-etching chemical treatment recently developed at NREL enables excellent control over the pore diameter and pore separation. Performance of black Si solar cells, including open-circuit voltage, short-circuit current density, and blue response, has benefited from these improvements. Prior to this study, our black Si solar cells were all passivated by thermal SiO2 produced in tube furnaces. Although this passivation is effective, it is not yet ideal for ultra-low-cost manufacturing. In this study, we report, for the first time, the integration of black Si with a proprietary liquid-phase deposition (LPD) passivation from Natcore Technology. The Natcore LPD forms a layer of <10-nm SiO2 on top of the black Si surface in a relatively mild chemical bath at room temperature. We demonstrate black Si solar cells with LPD SiO2 with a spectrum-weighted average reflection lower than 5%, similar to the more costly thermally grown SiO2 approach. However, LPD SiO2 provides somewhat better surface-passivation quality according to the lifetime analysis by the photo-conductivity decay measurement. Moreover, black Si solar cells with LPD SiO2 passivation exhibit higher spectral response at short wavelength compared to those passivated by thermally grown SiO2. With further optimization, the combination of aqueous black Si etching and LPD could provide a pathway for low-cost, high-efficiency crystalline Si solar cells.

  3. Continuous-wave laser oscillation on the 1315 nm transition of atomic iodine pumped by O2,,a1

    E-Print Network [OSTI]

    Carroll, David L.

    oxygen generator. There are many system issues having to do with weight, safety, and the ability.1063/1.1883317 The classic chemical oxygen-iodine laser COIL system1 operates on the I 2 P1/2 I 2 P3/2 electronic transi transfer between the metastable excited singlet oxygen molecule, O2 a1 de- noted as O2 1 hereafter

  4. Nucleation and Growth of Crystalline Grains in RF-Sputtered TiO2Films

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

    Johnson, J. C.; Ahrenkiel, S. P.; Dutta, P.; Bommisetty, V. R.

    2009-01-01T23:59:59.000Z

    AmorphousTiO2thin films were radio frequency sputtered onto siliconmonoxide and carbon support films on molybdenum transmission electron microscope (TEM) grids and observed during in situ annealing in a TEM heating stage at250?C. The evolution of crystallization is consistent with a classical model of homogeneous nucleation and isotropic grain growth. The two-dimensional grain morphology of the TEM foil allowed straightforward recognition of amorphous and crystallized regions of the films, for measurement of crystalline volume fraction and grain number density. By assuming that the kinetic parameters remain constant beyond the onset of crystallization, the final average grain size was computed, using an analyticalmore »extrapolation to the fully crystallized state. Electron diffraction reveals a predominance of the anatase crystallographic phase.« less

  5. Atmospheric Oxygen Binding and Hole Doping in Deformed Graphene on a SiO2 Substrate

    E-Print Network [OSTI]

    Sunmin Ryu; Li Liu; Stephane Berciaud; Young-Jun Yu; Haitao Liu; Philip Kim; George W. Flynn; Louis E. Brus

    2010-11-13T23:59:59.000Z

    Using micro-Raman spectroscopy and scanning tunneling microscopy, we study the relationship between structural distortion and electrical hole doping of graphene on a silicon dioxide substrate. The observed upshift of the Raman G band represents charge doping and not compressive strain. Two independent factors control the doping: (1) the degree of graphene coupling to the substrate, and (2) exposure to oxygen and moisture. Thermal annealing induces a pronounced structural distortion due to close coupling to SiO2 and activates the ability of diatomic oxygen to accept charge from graphene. Gas flow experiments show that dry oxygen reversibly dopes graphene; doping becomes stronger and more irreversible in the presence of moisture and over long periods of time. We propose that oxygen molecular anions are stabilized by water solvation and electrostatic binding to the silicon dioxide surface.

  6. Specific heat and energy for the three-dimensional O(2) model

    E-Print Network [OSTI]

    Holtmann, S; Schulze, T

    2002-01-01T23:59:59.000Z

    We investigate the three-dimensional O(2) model on lattices of size 8^3 to 160^3 close to the critical point at zero magnetic field. We confirm explicitly the value of the critical coupling J_c found by Ballesteros et al. and estimate there the universal values of g_r and xi/L. At the critical point we study the finite size dependencies of the energy density epsilon and the specific heat C. We find that the nonsingular part of the specific heat C_{ns} is linearly dependent on 1/alpha. From the critical behaviour of the specific heat for T not T_c on the largest lattices we determine the universal amplitude ratio A+/A-. The alpha- dependence of this ratio is close to the phenomenological relation A+/A- = 1-4alpha.

  7. Adsorption of water on O(2x2)/Ru(0001): thermal stability and inhibition of dissociation by H2O-O bonding

    E-Print Network [OSTI]

    Mugarza, Aitor

    2009-01-01T23:59:59.000Z

    Adsorption of water on O(2x2)/Ru(0001): thermal stabilitySaitama 351-0198, Japan. Adsorption of water on O(2x2)/Ru(oxygen on the subsequent adsorption and reactions of water

  8. The 2 1 reconstruction of the rutile TiO2(011) surface: A combined density functional theory, X-ray diffraction, and scanning

    E-Print Network [OSTI]

    Diebold, Ulrike

    -terminated TiO2 rutile (011)-1 Â 1 surface shows an undulated surface topography with exposed two-fold O (O2cThe 2 Â 1 reconstruction of the rutile TiO2(011) surface: A combined density functional theory, X for publication 28 October 2008 Available online 5 November 2008 Keywords: Titanium dioxide Surface reconstruction

  9. Gas Transport and Exchange: Interaction Between O2 and CO2 CJ Brauner and JL Rummer, University of British Columbia, Vancouver, BC, Canada

    E-Print Network [OSTI]

    Wood, Spencer

    Gas Transport and Exchange: Interaction Between O2 and CO2 Exchange CJ Brauner and JL Rummer Nonlinear Bohr­Haldane Effect within the OEC Basis for the Interaction between O2 and CO2: Implications of Non-Steady-State Conditions for the Bohr­Haldane Effect Interaction between O2 and CO2 Exchange

  10. Effect of Sodium on the Catalytic Properties of VOx/CeO2 Catalysts for Oxidative Dehydrogenation of Methanol

    SciTech Connect (OSTI)

    Li, Yan; Wei, Zhehao; Sun, Junming; Gao, Feng; Peden, Charles HF; Wang, Yong

    2013-03-21T23:59:59.000Z

    A series of VOx/CeO2 catalysts with various sodium loadings (Na/V ratio from 0 to 1) has been studied for oxidative dehydrogenation (ODH) of methanol. The effect of sodium on the surface structure, redox properties, and surface acidity/basicity of VOx/CeO2 was investigated using hydrogen temperature-programmed reduction (H2-TPR), Raman spectroscopy, and Diffuse Reflectance Infrared Fourier Transform spectroscopy (DRIFT). The experimental results indicate that the effect of sodium on VOx/CeO2 is highly dependent on the Na/V ratio. At a low Na/V ratio (Na/V<0.25), sodium addition only slightly decreases the redox properties of VOx/CeO2 and has little effect on its activity and selectivity to formaldehyde, even though the Brönsted acidity is almost completely eliminated at a Na/V ratio of 0.25. At a high Na/V ratio (Na/V>0.25), sodium addition greatly alters the nature of the active sites by V-O-Ce bond cleavage and V-O-Na bond formation, leading to significantly reduced activity of the VOx/CeO2 catalysts. At Na/V>0.25, the selectivity to formaldehyde also decreases with increasing Na/V ratio due to: (1) the suppressed reducibility of VOx, and (2) increased basicity leading to increased CO2.

  11. O$_2$ Emission Toward Orion H$_2$ Peak 1 and the Role of FUV-Illuminated C-Shocks

    E-Print Network [OSTI]

    Melnick, Gary J

    2015-01-01T23:59:59.000Z

    Molecular oxygen, O_2, has been the target of ground-based and space-borne searches for decades. Of the thousands of lines of sight surveyed, only those toward Rho Oph and Orion H_2 Peak 1 have yielded detections of any statistical significance. The detection of the O_2 N_J =3_3 -1_2 and 5_4 - 3_4 lines at 487.249 GHz and 773.840 GHz, respectively, toward Rho Ophiuchus has been attributed to a short-lived peak in the time-dependent, cold-cloud O_2 abundance, while the detection of the O_2 N_J =3_3 - 1_2, 5_4 - 3_4 lines, plus the 7_6 - 5_6 line at 1120.715 GHz, toward Orion has been ascribed to time-dependent preshock physical and chemical evolution and low-velocity (12 km/s) non-dissociative C-type shocks, both of which are fully shielded from far-ultraviolet (FUV) radiation, plus a postshock region that is exposed to a FUV field. We report a re-interpretation of the Orion O_2 detection based on new C-type shock models that fully incorporate the significant effects the presence of even a weak FUV field can h...

  12. Enhancing electrochemical intermediate solvation through electrolyte anion selection to increase nonaqueous Li-O$_2$ battery capacity

    E-Print Network [OSTI]

    Burke, Colin M; Khetan, Abhishek; Viswanathan, Venkatasubramanian; McCloskey, Bryan D

    2015-01-01T23:59:59.000Z

    Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge facing nonaqueous Li-O$_2$ batteries is the electronically insulating nature of the primary discharge product, lithium peroxide, which passivates the battery cathode as it is formed, leading to low ultimate cell capacities. Recently, strategies to enhance solubility to circumvent this issue have been reported, but rely upon electrolyte formulations that further decrease the overall electrochemical stability of the system, thereby deleteriously affecting battery rechargeability. In this study, we report that a significant enhancement (greater than four-fold) in Li-O$_2$ cell capacity is possible by appropriately selecting the salt anion in the electrolyte solution. Using $^7$Li nuclear magnetic resonance and modeling, we confirm that this improvement is a result of enhanced Li...

  13. Level Alignment of a Prototypical Photocatalytic System: Methanol on TiO2(110)

    SciTech Connect (OSTI)

    Migani, Annapaola; Mowbray, Duncan J.; Iacomino, Amilcare; Zhao, Jin; Petek, Hrvoje

    2013-08-07T23:59:59.000Z

    Photocatalytic activity depends on the optimal alignment of electronic levels at the molecule? semiconductor interface. Establishing the level alignment experimentally is complicated by the uncertain chemical identity of the surface species. We address the assignment of the occupied and empty electronic levels for the prototypical photocatalytic system consisting of methanol on a rutile TiO2(110) surface. Using many-body quasiparticle (QP) techniques, we show that the frontier levels measured in UV photoelectron and two-photon photoemission spectroscopy experiments can be assigned to molecularly chemisorbed methanol rather than its dissociated product, the methoxy species. We find that the highest occupied molecular orbital of the methoxy species is much closer to the valence band maximum, suggesting why it is more photocatalytically active than the methanol molecule. We develop a general semiquantitative model for predicting many-body QP energies based on the electronic screening within the bulk, molecular, or vacuum regions of the wave functions at molecule?semiconductor interfaces.

  14. Time Resolved in Situ XAFS Study of the Electrochemical Oxygen Intercalation in SrFeO2.5 Brownmillerite Structure: Comparison with the Homologous SrCoO2.5 System

    E-Print Network [OSTI]

    Frenkel, Anatoly

    temperature oxygen ionic conductors are key materials for the development of the next generation solid oxideTime Resolved in Situ XAFS Study of the Electrochemical Oxygen Intercalation in SrFeO2 to reversibly intercalate oxygen in an electrochemical reaction at room temperature to reach SrMO3 stoichiometry

  15. Influence of particle size and water coverage on the thermodynamic properties of water confined on the surface of SnO2 cassiterite nanoparticles

    SciTech Connect (OSTI)

    Spencer, Elinor [Virginia Polytechnic Institute and State University (Virginia Tech); Ross, Dr. Nancy [Virginia Polytechnic Institute and State University (Virginia Tech); Parker, Stewart F. [ISIS Facility, Rutherford Appleton Laboratory; Kolesnikov, Alexander I [ORNL; Woodfield, Brian [Brigham Young University; Woodfield, K [Brigham Young University; Rytting, M [Brigham Young University; Boerio-Goates, Juliana [Brigham Young University; Navrotsky, Alexandra [University of California, Davis

    2011-01-01T23:59:59.000Z

    Inelastic neutron scattering (INS) data for SnO2 nanoparticles of three different sizes and varying hydration levels are presented. Data were recorded on five nanoparticle samples that had the following compositions: 2 nm SnO2*0.82H2O, 6 nm SnO2*0.055H2O, 6 nm SnO2*0.095H2O, 20 nm SnO2*0.072H2O, and 20 nm SnO2*0.092H2O. The isochoric heat capacity and vibrational entropy values at 298 K for the water confined on the surface of these nanoparticles were calculated from the vibrational density of states that were extracted from the INS data. This study has shown that the hydration level of the SnO2 nanoparticles influences the thermodynamic properties of the water layers and, most importantly, that there appears to be a critical size limit for SnO2 between 2 and 6 nm below which the particle size also affects these properties and above which it does not. These results have been compared with those for isostructural rutile-TiO2 nanoparticles [TiO2*0.22H2O and TiO2*0.37H2O], which indicated that water on the surface of TiO2 nanoparticles is more tightly bound and experiences a greater degree of restricted motion with respect to water on the surface of SnO2 nanoparticles. This is believed to be a consequence of the difference in chemical composition, and hence surface properties, of these metal oxide nanoparticles.

  16. Correlation between AlPO4 nanoparticle coating thickness on LiCoO2 cathode and thermal stability

    E-Print Network [OSTI]

    Cho, Jaephil

    Correlation between AlPO4 nanoparticle coating thickness on LiCoO2 cathode and thermal stability cathode. They coated the cathode with AlPO4 nanoparticles prepared from water [13]. The AlPO4 coating solÁ/gel coating method, this nanoparticle coating led to the easy control of the coating thickness

  17. Journal of Power Sources 165 (2007) 509516 Direct NaBH4/H2O2 fuel cells

    E-Print Network [OSTI]

    Carroll, David L.

    2007-01-01T23:59:59.000Z

    Journal of Power Sources 165 (2007) 509­516 Direct NaBH4/H2O2 fuel cells George H. Mileya,e,, Nie online 5 December 2006 Abstract A fuel cell (FC) using liquid fuel and oxidizer is under investigation. H Published by Elsevier B.V. Keywords: Fuel cell; Hydrogen peroxide; Regenerative fuel cell; Sodium

  18. 19.2% Efficient InP Heterojunction Solar Cell with Electron-Selective TiO2 Contact

    E-Print Network [OSTI]

    Javey, Ali

    19.2% Efficient InP Heterojunction Solar Cell with Electron-Selective TiO2 Contact Xingtian Yin, Xi'an Jiaotong University, Xi'an, 710049 Shaanxi, People's Republic of China Joint Center *S Supporting Information ABSTRACT: We demonstrate an InP heterojunction solar cell employing

  19. 182 IEEE TRANSACTIONS ON NANOTECHNOLOGY, VOL. 12, NO. 2, MARCH 2013 Monitoring the Environmental Impact of TiO2

    E-Print Network [OSTI]

    Parker, Lynne E.

    the potential environmental impact of these nanoparticles. The goal of this research was to de- velop a plant-based sensor network for characterizing, monitoring, and understanding the environmental impact of TiO2 impact of nanomaterials. Index Terms--Biosystems, environmental monitoring, nanobio- science

  20. Figure 1: Functionalization of TiO2 by anhydrous chemical vapor deposition of trifunctional siloxane adsorbates.

    E-Print Network [OSTI]

    siloxanes form only 2 covalent bonds, in a `bridge' mode with adjacent Ti4+ ions on the TiO2 surface of binding enthalpies at the DFT B3LYP/(LACVP/6-31G**) level of theory indicating that the `bridge' binding optical, electrical, magnetic and mechanical properties of semiconductor materials. For example, dye

  1. Ionic strength dependence of the oxidation of SO2 by H2O2 in sodium chloride particles

    SciTech Connect (OSTI)

    Ali, Hashim M.; Iedema, Martin J.; Yu, Xiao-Ying; Cowin, James P.

    2014-06-20T23:59:59.000Z

    The reaction of sulfur dioxide and hydrogen peroxide in the presence of deliquesced (>75% RH) sodium particles was studied by utilizing a crossflow-mini reactor. The reaction kinetics was followed by observing chloride depletion in particles by computer-controlled scanning electron microscope with energy dispersive X-ray analysis, namely SEM/EDX. The reactions take place in concentrated mixed salt brine aerosols, for which no complete kinetic equilibrium data previously existed. We measured the Henry’s law solubility of H2O2 to close that gap. We also calculated the reaction rate as the particle transforms continuously from concentrated NaCl brine to eventually a mixed NaHSO4 plus H2SO4 brine solution. The reaction rate of the SO2 oxidation by H2O2 was found to be influenced by the change in ionic strength as the particle undergoes compositional transformation, following closely the dependence of the third order rate constant on ionic strength as predicted rates using previously established rate equations. This is the first study that has measured the ionic strength dependence of sulfate formation (in non-aqueous media) from oxidation of mixed salt brine aerosols in the presence of H2O2. It also gives the first report of the Henry’s law constant of H2O2 dependence on ionic strength.

  2. Adsorption of water and ammonia on TiO2-anatase cluster models Isik Onal a,*, Sezen Soyer a

    E-Print Network [OSTI]

    Senkan, Selim M.

    Adsorption of water and ammonia on TiO2-anatase cluster models Isik Onal a,*, Sezen Soyer a , Selim, the adsorption of H2O and NH3 by H-bonding on previously H2O and NH3 dissociated systems, respectively are also considered. It is found that the adsorption energies and geometries of water and ammonia molecules on (101

  3. JOURNAL OF MATERIALS SCIENCE LETTERS 17 (1998) 20832086 Effect of oxygen plasma treatment on SiO2 aerogel lms

    E-Print Network [OSTI]

    Jo, Moon-Ho

    aerogel ®lms H.-H. PARK, M.-H. JO, H.-R. KIM, S.-H. HYUN Department of Ceramic Engineering, Yonsei with a lower dielectric constant material as an intermetal dielectric (IMD). SiO2 aerogel is a promising aerogel ®lm with 70% porosity exhibited the static dielectric constant of 2 at 1 MHz, and a leakage

  4. Charge transfer in photovoltaics consisting of interpenetrating networks of conjugated polymer and TiO2 nanoparticles

    E-Print Network [OSTI]

    Carter, Sue

    Charge transfer in photovoltaics consisting of interpenetrating networks of conjugated polymer and interpenetrating polymer networks6 can substantially im- prove the photoconductivity, and thus quantum efficiency and layered titanium dioxide (TiO2) nanoparticles on charge transfer processes in conjugated polymer

  5. Qualitative analysis of Zircaloy-4 cladding air degradation in O2-N2 mixtures at high temperature

    E-Print Network [OSTI]

    Boyer, Edmond

    . Thermogravimetry, optical microscopy, scanning electron microscopy and energy dispersive X-ray spectrometry1 Qualitative analysis of Zircaloy-4 cladding air degradation in O2-N2 mixtures at high temperature Email: M. Lasserre (marina.lasserre@irsn.fr) Keywords: Zircaloy-4; thermogravimetry; high temperature

  6. Novel CeO2-based Screen-Printed Potentiometric Electrodes for pH monitoring S. Betelu1*

    E-Print Network [OSTI]

    Boyer, Edmond

    in Europe to isolate and store radioactive waste. In France, the Callovo-Oxfordian formation (COx) is a possible candidate for nuclear waste storage. This work investigates the applicability of CeO2-based oxides or are anticipated in the COx formation during its evolution as radioactive waste repository due mainly

  7. Rate Characteristics of Anatase TiO2 Nanotubes and Nanorods for Lithium Battery Anode Materials at Room

    E-Print Network [OSTI]

    Cho, Jaephil

    ratio.11 Repulsive Coulombic interactions be- tween lithium ions are expected to be responsibleRate Characteristics of Anatase TiO2 Nanotubes and Nanorods for Lithium Battery Anode Materials for lithium content to x = 0.7. Li surface storage on nanometer-sized particles can be energetically more

  8. Surface-Bound Casein Modulates the Adsorption and Activity of Kinesin on SiO2 Surfaces

    E-Print Network [OSTI]

    Hancock, William O.

    after pretreatment with a blocking protein (3,9). Despite the body of biophys- ical data generated from adsorbed to hydrophilic surfaces such as SiO2. Pretreatment of surfaces with casein has become the standard (6,7), pretreating surfaces with nitrocellulose (8), and adsorbing motors directly to the surface

  9. Ternary PtSnRhSnO2 nanoclusters: synthesis and electroactivity for ethanol oxidation fuel cell reaction

    E-Print Network [OSTI]

    Frenkel, Anatoly

    Ternary PtSnRh­SnO2 nanoclusters: synthesis and electroactivity for ethanol oxidation fuel cell. Ethanol becomes an attractive fuel in the fuel cell reactions compared with methanol and hydrogen, because­4 A major impediment to the commercialization of ethanol fuel cell stacks is the difficulty in designing

  10. Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2\\COH2CO

    E-Print Network [OSTI]

    Schlegel, H. Bernhard

    Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2\\CO¿H2CO2CO CO channel has been investigated by ab initio classical trajectory calculations using Becke vector. The CO product was produced with a broad rotational distribution but with almost no vibration

  11. Probing the Vibrational Relaxation of N2 and O2 by Use of CARS Spectroscopy to Model NTE-Turbulence

    E-Print Network [OSTI]

    Dean, Jacob

    2009-06-09T23:59:59.000Z

    -thermochemical equilibrium (NTE) exists downstream of strong shock fronts and encountered in the shear layers from hypersonic flight, and coupled with turbulence, it has significant effects on flow dynamics. NTE, characterized by high vibrational temperatures of N2 and O2...

  12. P-113 / X. Li P-113: Ferroelectric LC Aligned on SiO2 Thin Films Using the Ion Beam

    E-Print Network [OSTI]

    Water Bay, Kowloon, Hong Kong A. Khokhlov and E. Khokhlov Izovac Ltd, Belarus Abstract The uniform" (before electrical treatment) and "quazi- bookshelf" (after electrical treatment) were studied of investigation of the alignment of FLC materials on the SiO2 films produced by the ion-beam deposition for LC

  13. Calcification capacity of porous pHEMATiO2 composite Chao Li Yu-Feng Zheng Xia Lou

    E-Print Network [OSTI]

    Zheng, Yufeng

    polymers for applica- tions as orthopaedic and dental implants. In this study, novel titanium dioxide (TiO2. Infiltration of calcium phosphate, up to 1000 lm, was observed. The diffusion capacity of calcium ions bonding to hard tissue which in turn provides a favourable procedure to mimic the bone environment through

  14. TiO2 Polymer Nanocomposites In conjunction with Dr. Ashok Kumar in the Mechanical Engineering Department at

    E-Print Network [OSTI]

    Harmon, Julie P.

    TiO2 Polymer Nanocomposites In conjunction with Dr. Ashok Kumar in the Mechanical Engineering Department at USF, we conducted in-situ free radical syntheses and characterization of titanium oxide that of the light transmitted through it, the particles do not scatter light and yield transparent composites

  15. TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless otherwise noted)

    E-Print Network [OSTI]

    178 TITANIUM MINERAL CONCENTRATES1 (Data in thousand metric tons of contained TiO2, unless proprietary data. Based on average prices, the value of titanium mineral concentrates consumed in the United is zircon. About 95% of titanium mineral concentrates were consumed by five titanium pigment producers

  16. Performance enhancement of TiO2-based dye-sensitized solar cells by carbon nanospheres in photoanode

    E-Print Network [OSTI]

    Bayatloo, Elham; Polkoo, Sajad Saghaye

    2013-01-01T23:59:59.000Z

    The conversion efficiency of dye-sensitized solar cells (DSSCs) is optimized by modifying the optical design and improving absorbance within the cell. These objectives are obtained by creating different sized cavities in TiO2 photoanode. For this purpose, carbon nanospheres with diameters 100-600 nm are synthesized by hydrothermal method. A paste of TiO2 is mixed with various amounts of carbon nanospheres. During TiO2 photoanode sintering processes at 500C temperature, the carbon nanospheres are removed. This leads to random creation of cavities in the DSSCs photoanode. These cavities enhance light scattering and porosity which improve light absorbance by dye N719 and provide a larger surface area for dye loading. These consequences enhance performance of DSSCs. By mixing 3% Wt. carbon nanospheres in the TiO2 pastes, we were able to increase the short circuit current density and efficiency by 40% (from 12.59 to 17.73 mA/cm2) and 33% (from 5.72% to 7.59%), respectively.

  17. Photovoltage Effects of Sintered IrO2 Nanoparticle Catalysts in Water-Splitting Dye-Sensitized Photoelectrochemical Cells

    E-Print Network [OSTI]

    . INTRODUCTION Inspired by dye-sensitized solar cells, water-splitting dye- sensitized photoelectrochemical cells-splitting dye-sensitized photoelectrochemical cells (WS- DSPECs) utilize high surface area TiO2 electrodes (WS-DSPECs) are attractive as a possible technology for converting solar energy to fuel. Like dye-sensitized

  18. Time-Domain ab Initio Study of Charge Relaxation and Recombination in Dye-Sensitized TiO2

    E-Print Network [OSTI]

    with surface hopping in the Kohn-Sham basis. Representing the dye-sensitized semiconductor Gra¨tzel cellTime-Domain ab Initio Study of Charge Relaxation and Recombination in Dye-Sensitized TiO2 Walter R understanding of these processes is crucial for improving solar cell design and optimizing photovoltaic current

  19. Ambipolar Diffusion of Photocarriers in Electrolyte-Filled, Nanoporous TiO2 N. Kopidakis and E. A. Schiff*

    E-Print Network [OSTI]

    Schiff, Eric A.

    , 1999 We report transient photocurrent measurements on solar cell structures based on dye-sensitized and by O'Regan and Gra¨tzel's demonstration of a remarkably efficient photoelectrochemical solar cell based on dye-sensitized, nanoporous TiO2.5 In this paper, we present transient photocurrent measurements

  20. Charge Transport Limitations in Self-Assembled TiO2 Photoanodes for Dye-Sensitized Solar Cells

    E-Print Network [OSTI]

    Steiner, Ullrich

    Charge Transport Limitations in Self-Assembled TiO2 Photoanodes for Dye-Sensitized Solar Cells and Storage; Energy and Charge Transport The dye-sensitized solar cell (DSC) has attracted wide- spread. Thomson Avenue, Cambridge, CB3 0HE, United Kingdom *S Supporting Information ABSTRACT: Solid-state dye-sensitized

  1. Charge Transport Properties in TiO2 Network with Different Particle Sizes for Dye Sensitized Solar Cells

    E-Print Network [OSTI]

    Cao, Guozhong

    the large improvement in performance of dye sensitized solar cells (DSCs) achieved in 1991, mesoporousCharge Transport Properties in TiO2 Network with Different Particle Sizes for Dye Sensitized Solar sensitized solar cells, nanoparticle size, impedance, charge transport properties INTRODUCTION Since

  2. Selective adsorption of manganese onto cobalt for optimized Mn/Co/TiO2 FischerTropsch catalysts

    E-Print Network [OSTI]

    Regalbuto, John R.

    Selective adsorption of manganese onto cobalt for optimized Mn/Co/TiO2 Fischer­Tropsch catalysts promotion Fischer­Tropsch Strong Electrostatic Adsorption a b s t r a c t The Strong Electrostatic Adsorption (SEA) method was applied to the rational design of a promoted Co catalyst for Fischer­Tropsch (FT

  3. Assessment of kinetic modeling for lean H2/CH4/O2/diluent flames at high pressures

    E-Print Network [OSTI]

    Ju, Yiguang

    : Hydrogen; Methane; Syngas; Flame speed; Chemical mechanism 1. Introduction The H2/O2 reaction system CO, CO2, H2O, CH4 and other small hydrocarbons (synthetic gas or "syngas") from coal or biomass gasification [2]. Typical syngas mixtures can contain significant amounts of small molecular weight

  4. A calorimetric analysis of a polymer electrolyte fuel cell and the production of H2O2 at the cathode

    E-Print Network [OSTI]

    Kjelstrup, Signe

    31.08.2009 1 A calorimetric analysis of a polymer electrolyte fuel cell and the production of H2O2 fuel cell that is operated on hydrogen and oxygen at 50 °C and 1 bar. The cell had a SolviCore Catalyst 1. INTRODUCTION The energy that is dissipated as heat in fuel cells is interesting for several

  5. Role of hydrogen in Ge/HfO2/Al gate stacks subjected to negative bias temperature instability

    E-Print Network [OSTI]

    Misra, Durgamadhab "Durga"

    Role of hydrogen in Ge/HfO2/Al gate stacks subjected to negative bias temperature instability N 2007; published online 17 January 2008 This work investigates the role of hydrogen and nitrogen in a Ge. Virtually unchanged interface state density as a function of NBTI indicates no atomic hydrogen release from

  6. Kinetics-controlled growth of aligned mesocrystalline SnO2 nanorod arrays for lithium-ion batteries with

    E-Print Network [OSTI]

    Qi, Limin

    Kinetics-controlled growth of aligned mesocrystalline SnO2 nanorod arrays for lithium-ion batteries structures, lithium-ion batteries ABSTRACT A general method for facile kinetics-controlled growth of aligned foil, as well as many other inert substrates such as fluoride-doped tin oxide (FTO), Si, graphite

  7. Olivine LiCoPO4 phase grown LiCoO2 cathode material for high density Li batteries

    E-Print Network [OSTI]

    Cho, Jaephil

    Olivine LiCoPO4 phase grown LiCoO2 cathode material for high density Li batteries Hyunjung Lee an increase in the cut-off voltage of the cell from 4.2 V to 4.4 V (vs. graphite). As an alterna- tive, we can

  8. Cycle-Life Characterization of Automotive Lithium-Ion Batteries with LiNiO2 Cathode

    E-Print Network [OSTI]

    Cycle-Life Characterization of Automotive Lithium-Ion Batteries with LiNiO2 Cathode Yancheng Zhang and a graphite negative electrode were cycled nonintrusively at high power 5C rate and elevated temperature 40°C of lithium- ion batteries for electric vehicles EVs and hybrid EVs HEVs . Substantial research has been

  9. First-principles study of the stability and migration of Kr, I and Xe in ZrO2

    SciTech Connect (OSTI)

    Xiao, Haiyan [University of Tennessee, Knoxville (UTK); Weber, William J [ORNL; Zhang, Yanwen [ORNL

    2014-01-01T23:59:59.000Z

    The stability and migration of Kr, I and Xe in bulk ZrO2 and on the ZrO2 (1 1 1) surface have been studied by standard density functional theory (DFT) and the DFT-D2 method that corrects for the van der Waals interaction. Both methods show that Kr and Xe prefer to incorporate in the bulk phase rather than adsorb on the surface, and Xe is very mobile in the bulk state. For Kr and Xe adsorption on the surface, van der Waals interaction dominates, causing the weak interaction between the adsorbate and substrate. Iodine is found to have comparable stability in both phases and forms I O bonds with strong covalency. It exhibits higher mobility on the surface than in the bulk ZrO2, and diffusion from bulk-like state to surface state is an exothermic process. The fission product behavior in ZrO2 is shown to be a complicated synergetic effect of fission product atomic size, electron negativity, occupation site and phase structure of the host.

  10. Boltzmann Equation Analysis of Electron Transport in a N2O2 Streamer Discharge Sasa Dujko1;2;3

    E-Print Network [OSTI]

    Ebert, Ute

    , P. O. Box 68, Zemun, Belgrade 11080, Serbia 3 ARC Centre for Antimatter­Matter Studies, School-equilibrium electrons in the leading part of the ionization front are treated by a Monte Carlo simulation while the low-energy and attachment in mixtures of molecular N2 and O2. Values and general trends in the profiles of the mean energy

  11. Microstructure of LiCoO2 with and without "AlPO4" Nanoparticle Coating: Combined STEM and XPS Studies

    E-Print Network [OSTI]

    Cho, Jaephil

    Microstructure of LiCoO2 with and without "AlPO4" Nanoparticle Coating: Combined STEM and XPS nanoparticles reacting with bare LiCoO2 during the coating heat treatment at 700 °C; and (3) the amount, 2007. ReVised Manuscript ReceiVed August 1, 2007 "AlPO4"-coated LiCoO2 was shown to exhibit markedly

  12. Seoul National UniversitySeoul National University http://bp.snu.ac.kr1 The Effect of TiCl4-Treated TiO2

    E-Print Network [OSTI]

    Park, Byungwoo

    TiO2 Compact Layer on the Performance of Dye-Sensitized Solar Cell #12;Seoul National UniversitySeoul National University http://bp.snu.ac.kr Dye-Sensitized Solar Cell 2 Schematic Diagram of the Electron Flow by the TiO2 compact layer. Electrolyte Hydrolysis of TiCl4 Solution Dye-Coated TiO2 Back Electron Transfere

  13. SiO2 aerogel film as a novel intermetal dielectric Moon-Ho Jo, Hyung-Ho Park,a)

    E-Print Network [OSTI]

    Jo, Moon-Ho

    SiO2 aerogel film as a novel intermetal dielectric Moon-Ho Jo, Hyung-Ho Park,a) Dong-Joon Kim, Sang, cross talk, and interconnection delay in the deep submicron device regime. SiO2 aerogel is one of the successful fabrication of a SiO2 aerogel film as well as its material properties and electrical properties

  14. Air stable Al2O3-coated Li2NiO2 cathode additive as a surplus current consumer in a Li-ion cell

    E-Print Network [OSTI]

    Cho, Jaephil

    increases to 2.75V (2.85V vs. graphite), its discharge capacity decreases to 120 mAh/g, which corresponds for the irreversible capacity of the Li-ion cell using LiCoO2 and natural graphite as cathode and anode materials the complete decomposition of the Li2NiO2. 1. Introduction Most Li secondary batteries use LiCoO2 as a cathode

  15. SiO2 Passivation Effects on the Leakage Current in Dual-Gate AlGaN/GaN High Electron Mobility Transistors

    E-Print Network [OSTI]

    Seo, Kwang Seok

    was grown on c-plane sapphire substrate by MOCVD. Undoped 30 nm-thick Al0.26Ga0.74N and Fe-doped 3 m GaN substrate 3 nm undoped GaN 0.26 0.74 Source DrainMain-GateSiO2 2DEG SiO2 SiO2 Additional Gate 5 m3 m3 m 3 mSiO2 Passivation Effects on the Leakage Current in Dual-Gate AlGaN/GaN High Electron Mobility

  16. M3,,PO4...2-Nanoparticle-Coated LiCoO2 vs LiCo0.96M0.04O2 ,,M = Mg and Zn... on Electrochemical and Storage

    E-Print Network [OSTI]

    Cho, Jaephil

    , 2008. At present, LiCoO2 powders are the most widely used cathode material in Li-ion batteries for mobile electronics, which alter the charge cutoff voltage from 4.2 V vs graphite 4.3 V vs lithium metal to 4.4 V vs graphite 4.5 V vs lithium metal . By increas- ing the cutoff voltage, the energy density

  17. Large-Scale Synthesis of Transition-Metal-Doped TiO2 Nanowires with Controllable Overpotential

    SciTech Connect (OSTI)

    Liu, Bin; Chen, HaoMing; Liu, Chong; Andrews, Sean; Han, Chris; Yang, Peidong

    2013-03-13T23:59:59.000Z

    Practical implementation of one-dimensional semiconductors into devices capable of exploiting their novel properties is often hindered by low product yields, poor material quality, high production cost, or overall lack of synthetic control. Here, we show that a molten-salt flux scheme can be used to synthesize large quantities of high-quality, single-crystalline TiO2 nanowires with controllable dimensions. Furthermore, in situ dopant incorporation of various transition metals allows for the tuning of optical, electrical, and catalytic properties. With this combination of control, robustness, and scalability, the molten-salt flux scheme can provide high-quality TiO2 nanowires to satisfy a broad range of application needs from photovoltaics to photocatalysis.

  18. Identification of the Active Species in Photochemical Hole Scavenging Reactions of Methanol on TiO2

    SciTech Connect (OSTI)

    Shen, Mingmin; Henderson, Michael A.

    2011-11-03T23:59:59.000Z

    Molecular and dissociative methanol adsorption species were prepared on rutile TiO2(110) surfaces to study photocatalytic oxidation of methanol in ultrahigh vacuum (UHV) using temperature-programmed desorption (TPD). Adsorbed methoxy groups (CH3O-) were found to be the photoactive form of adsorbed methanol converted to adsorbed formaldehyde and a surface OH group by hole-mediated C-H bond cleavage. These results suggest that adsorbed methoxy is the effective hole scavenger in photochemical reactions involving methanol.

  19. Hot-electron-driven charge transfer processes on O2 Pt,,111... surface probed by ultrafast extreme-ultraviolet pulses

    E-Print Network [OSTI]

    Bauer, Michael

    it with an ultrafast laser pulse, charge transfer induced changes in the platinum-oxygen bond were observedHot-electron-driven charge transfer processes on O2 Ã?Pt,,111... surface probed by ultrafast extreme-ultraviolet pulses C. Lei,1, * M. Bauer,2 K. Read,1 R. Tobey,1 Y. Liu,3 T. Popmintchev,1 M. M. Murnane,1 and H. C

  20. Salt-Bridge Transition State for the Charge Separation 2+ f CoOH(H2O)2

    E-Print Network [OSTI]

    Metz, Ricardo B.

    Salt-Bridge Transition State for the Charge Separation Co(H2O)4 2+ f CoOH(H2O)2 + + H3O+ Martin K centers form a Co2+ -OH- -H3O+ salt bridge, lowering the barrier for the reaction. The transition state that this reaction proceeds via a salt-bridge transition state.11 The barrier height is directly determined

  1. Site Competition During Coadsorption of Acetone with Methanol and Water on TiO2(110)

    SciTech Connect (OSTI)

    Shen, Mingmin; Henderson, Michael A.

    2011-08-02T23:59:59.000Z

    The competitive interaction between acetone and two solvent molecules (methanol and water) for surface sites on rutile TiO2(110) was studied using temperature programmed desorption (TPD). On a vacuum reduced TiO2(110) surface, which possessed ~5% oxygen vacancy sites, excess methanol displaced preadsorbed acetone molecules to weakly bound and physisorbed desorption states below 200 K, whereas acetone was stabilized to 250 K against displacement by methanol on an oxidized surface through formation of an acetone-diolate species. These behaviors of acetone differ from the competitive interactions between acetone and water in that acetone is less susceptible to displacement by water. Examination of acetone+methanol and acetone+water multilayer combinations shows that acetone is more compatible in water-ice films than in methanol-ice films, presumably because water has greater potential as a hydrogen-bond donor than does methanol. Acetone molecules displaced from the TiO2(110) surface by water are more likely to be retained in the near-surface region, having a greater opportunity to revisit the surface, than when methanol is used as a coadsorbate. 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.

  2. Modeling of Selected Ceramic Processing Parameters Employed in the Fabrication of 238PuO2 Fuel Pellets

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

    Brockman, R. A. [Univ. of Dayton, OH (United States); Kramer, Daniel P. [Univ. of Dayton, OH (United States); Barklay, Chadwick D. [Univ. of Dayton, OH (United States); Cairns-Gallimore, Dirk [U.S. Department of Energy, Germantown, MD (United States); Brown, J. L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Huling, J. C. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); van Pelt, C. E. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2011-01-01T23:59:59.000Z

    Recent deep space missions utilize the thermal output of the radioisotope plutonium-238 as the fuel in the thermal to electrical power system. Since the application of plutonium in its elemental state has several disadvantages, the fuel employed in these deep space power systems is typically in the oxide form such as plutonium-238 dioxide (238PuO2). As an oxide, the processing of the plutonium dioxide into fuel pellets is performed via ''classical'' ceramic processing unit operations such as sieving of the powder, pressing, sintering, etc. Modeling of these unit operations can be beneficial in the understanding and control of processing parameters with the goal of further enhancing the desired characteristics of the 238PuO2 fuel pellets. A finite element model has been used to help identify the time-temperature-stress profile within a pellet during a furnace operation taking into account that 238PuO2 itself has a significant thermal output. Results of the modeling efforts will be discussed.

  3. Modeling of Selected Ceramic Processing Parameters Employed in the Fabrication of 238PuO2 Fuel Pellets

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

    Brockman, R. A.; Kramer, Daniel P.; Barklay, Chadwick D.; Cairns-Gallimore, Dirk; Brown, J. L.; Huling, J. C.; van Pelt, C. E.

    2011-01-01T23:59:59.000Z

    Recent deep space missions utilize the thermal output of the radioisotope plutonium-238 as the fuel in the thermal to electrical power system. Since the application of plutonium in its elemental state has several disadvantages, the fuel employed in these deep space power systems is typically in the oxide form such as plutonium-238 dioxide (238PuO2). As an oxide, the processing of the plutonium dioxide into fuel pellets is performed via ''classical'' ceramic processing unit operations such as sieving of the powder, pressing, sintering, etc. Modeling of these unit operations can be beneficial in the understanding and control of processing parameters withmore »the goal of further enhancing the desired characteristics of the 238PuO2 fuel pellets. A finite element model has been used to help identify the time-temperature-stress profile within a pellet during a furnace operation taking into account that 238PuO2 itself has a significant thermal output. Results of the modeling efforts will be discussed.« less

  4. Equivalent Circuit Description of Non-compensated n-p Codoped TiO2 as Intermediate Band Solar Cells

    E-Print Network [OSTI]

    Tian-Li Feng; Guang-Wei Deng; Yi Xia; Feng-Cheng Wu; Ping Cui; Hai-Ping Lan; Zhen-Yu Zhang

    2010-12-09T23:59:59.000Z

    The novel concept of non-compensated n-p codoping has made it possible to create tunable intermediate bands in the intrinsic band gap of TiO2, making the codoped TiO2 a promising material for developing intermediate band solar cells (IBSCs). Here we investigate the quantum efficiency of such IBSCs within two scenarios - with and without current extracted from the extended intermediate band. Using the ideal equivalent circuit model, we find that the maximum efficiency of 57% in the first scenario and 53% in the second are both much higher than the Shockley-Queisser limit from single gap solar cells. We also obtain various key quantities of the circuits, a useful step in realistic development of TiO2 based solar cells invoking device integration. These equivalent circuit results are also compared with the efficiencies obtained directly from consideration of electron transition between the energy bands, and both approaches reveal the intriguing existence of double peaks in the maximum quantum efficiency as a function of the relative location of IBs.

  5. Equivalent Circuit Description of Non-compensated n-p Codoped TiO2 as Intermediate Band Solar Cells

    E-Print Network [OSTI]

    Feng, Tian-Li; Xia, Yi; Wu, Feng-Cheng; Cui, Ping; Lan, Hai-Ping; Zhang, Zhen-Yu

    2010-01-01T23:59:59.000Z

    The novel concept of non-compensated n-p codoping has made it possible to create tunable intermediate bands in the intrinsic band gap of TiO2, making the codoped TiO2 a promising material for developing intermediate band solar cells (IBSCs). Here we investigate the quantum efficiency of such IBSCs within two scenarios - with and without current extracted from the extended intermediate band. Using the ideal equivalent circuit model, we find that the maximum efficiency of 57% in the first scenario and 53% in the second are both much higher than the Shockley-Queisser limit from single gap solar cells. We also obtain various key quantities of the circuits, a useful step in realistic development of TiO2 based solar cells invoking device integration. These equivalent circuit results are also compared with the efficiencies obtained directly from consideration of electron transition between the energy bands, and both approaches reveal the intriguing existence of double peaks in the maximum quantum efficiency as a fun...

  6. arXiv:cond-mat/0606426v115Jun2006 Large enhancement of the thermopower in NaxCoO2 at high Na doping

    E-Print Network [OSTI]

    Ong, N. P.

    or Peltier con- ductivity). Whereas the thermopower S = / is the quantity usually reported, we have found. Crystals of NaxCoO2 grow as either bilayer or tri-layer structures (2 and 3 CoO2 layers per unit cell

  7. Electrochimica Acta 50 (2005) 41824187 Control of AlPO4-nanoparticle coating on LiCoO2 by using

    E-Print Network [OSTI]

    Cho, Jaephil

    2005-01-01T23:59:59.000Z

    Electrochimica Acta 50 (2005) 4182­4187 Control of AlPO4-nanoparticle coating on LiCoO2 by using of the AlPO4 nanoparticle-coated LiCoO2 with ethanol showed an enhanced thermal stability. © 2005 Elsevier Ltd. All rights reserved. Keywords: AlPO4 nanoparticle; Coating; Crystallinity; Co dissolution; Li

  8. High ethanol sensitivity of Palladium/TiO2 nanobelt surface heterostructures dominated by enlarged surface area and nano-Schottky junctions

    E-Print Network [OSTI]

    Cao, Guozhong

    by selective acid corrosion and functionalized with Pd catalyst particles. Three nanobelt samples (TiO2 explored, such as using doped TiO2 [27­ 32], functionalization with metal nanoparticles [14 , Huaidong Jiang a a State Key Laboratory of Crystal Materials, Center of Bio & Micro/Nano Functional

  9. Investigations of surface reactions during C2F6 plasma etching of SiO2 with equipment and feature scale models

    E-Print Network [OSTI]

    Kushner, Mark

    ; accepted 22 December 2000 During fluorocarbon plasma etching of SiO2 , a polymer passivation layer these processes, a surface reaction mechanism for fluorocarbon plasma etching of SiO2 has been developed dilution. © 2001 American Vacuum Society. DOI: 10.1116/1.1349728 I. INTRODUCTION Fluorocarbon plasma

  10. A Density Functional Theory Study of the Mechanism of Free Radical Generation in the System Vanadate/PCA/H2O2

    E-Print Network [OSTI]

    Bell, Alexis T.

    with H2O2 releases HOO· free radicals and generates V(IV) species, which are capable of generating HOA Density Functional Theory Study of the Mechanism of Free Radical Generation in the System for HOO· generation. It is also found that species containing two pca ligands and an H2O2 molecule do

  11. CO-NO and CO-O2 Interactions on Cu(100) between 25 and 200 K Studied with Infrared Reflection Absorption Spectroscopy

    E-Print Network [OSTI]

    Goodman, Wayne

    CO-NO and CO-O2 Interactions on Cu(100) between 25 and 200 K Studied with Infrared Reflection reflection absorption spectroscopy (IRAS) has been used to study CO-NO and CO-O2 interactions on Cu(100) between 25 and 200 K. A strong repulsive interaction between CO and NO on Cu(100) at 25 K causes tilting

  12. CO + O2 and CO + NO Reactions over Pd/Al2O3 Catalysts D. R. Rainer, M. Koranne, S. M. Vesecky, and D. W. Goodman*,

    E-Print Network [OSTI]

    Goodman, Wayne

    CO + O2 and CO + NO Reactions over Pd/Al2O3 Catalysts D. R. Rainer, M. Koranne, S. M. Vesecky. R. Grace and Co., Washington Research Center, Columbia, Maryland 21044, and Monsanto Company, 800 N The kinetics of the CO + NO and CO + O2 reactions have been studied over several different Pd/Al2O3 powder

  13. A Highly Efficient Solar Cell Made from a Dye-Modified ZnO-Covered TiO2 Nanoporous Electrode

    E-Print Network [OSTI]

    Huang, Yanyi

    -circuit photovoltage. Introduction Overall power conversion efficiency1,2 reaching 10% for dye sensitized solar cellA Highly Efficient Solar Cell Made from a Dye-Modified ZnO-Covered TiO2 Nanoporous Electrode Zhong A photoelectrochemical solar cell based on porous ZnO-covered TiO2 film has been fabricated with ruthenium bipyridyl

  14. Effect of the Presence of Iodide on the Electron Injection Dynamics of Dye-Sensitized TiO2-Based Solar Cells

    E-Print Network [OSTI]

    McCusker, James K.

    dynamics of dye-sensitized TiO2-based solar cells have been investigated to determine the effectsEffect of the Presence of Iodide on the Electron Injection Dynamics of Dye-Sensitized TiO2-Based Solar Cells Amanda L. Smeigh, Jordan E. Katz, Bruce S. Brunschwig,*,,§ Nathan S. Lewis,*, and James K

  15. An Unconventional Route to High-Efficiency Dye-Sensitized Solar Cells via Embedding Graphitic Thin Films into TiO2 Nanoparticle

    E-Print Network [OSTI]

    Lin, Zhiqun

    An Unconventional Route to High-Efficiency Dye-Sensitized Solar Cells via Embedding Graphitic Thin into the conventional dye- sensitized solar cells (DSSCs), resulting in a remarkably improved cell efficiency due to its followed by direct carbonization. For dye-sensitized TiO2 based solar cells containing carbon/TiO2 thin

  16. Design and Tailoring of a Three-Dimensional TiO2-Graphene-Carbon Nanotube Nanocomposite for Fast Lithium Storage

    E-Print Network [OSTI]

    Cao, Guozhong

    -5 The anatase TiO2 has become a highly promising anode material for LIBs. The titanium dioxide offers a greatDesign and Tailoring of a Three-Dimensional TiO2-Graphene- Carbon Nanotube Nanocomposite for Fast a three- dimensional (3D) hierarchical structure for fast lithium storage. CNTs in the unique hybrid

  17. Direct Determination of the Ionization Energies of PtC, PtO, and PtO2 with VUVRadiation

    SciTech Connect (OSTI)

    Citir, Murat; Metz, Ricardo B.; Belau, Leonid; Ahmed, Musahid

    2008-07-21T23:59:59.000Z

    Photoionization efficiency curves were measured for gas-phase PtC, PtO, and PtO2 using tunable vacuum ultraviolet (VUV) radiation at the Advanced Light Source. The molecules were prepared by laser ablation of a platinum tube, followed by reaction with CH4 or N2O and supersonic expansion. These measurements providethe first directly measured ionization energy for PtC, IE(PtC) = 9.45 +- 0.05 eV. The direct measurement also gives greatly improved ionization energies for the platinum oxides, IE(PtO) = 10.0 +- 0.1 eV and IE(PtO2) = 11.35 +- 0.05 eV. The ionization energy connects the dissociation energies of the neutral and cation, leading to greatly improved 0 K bond dissociation energies for the neutrals: D0(Pt-C) = 5.95 +- 0.07 eV, D0(Pt-O)= 4.30 +- 0.12 eV, and D0(OPt-O) = 4.41 +- 0.13 eV, as well as enthalpies of formation for the gas-phase molecules Delta H0 f,0(PtC(g)) = 701 +- 7 kJ/mol, Delta H0f,0(PtO(g)) = 396 +- 12 kJ/mol, and Delta H0f,0(PtO2(g)) = 218 +- 11 kJ/mol. Much of the error in previous Knudsen cell measurements of platinum oxide bond dissociation energies is due to the use of thermodynamic second law extrapolations. Third law values calculated using statistical mechanical thermodynamic functions are in much better agreement with values obtained from ionization energies and ion energetics. These experiments demonstrate that laser ablation production with direct VUV ionization measurements is a versatile tool to measure ionization energies and bond dissociation energies for catalytically interesting species such as metal oxides and carbides.

  18. First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2

    E-Print Network [OSTI]

    Guo, Meili; 10.1016/j.physb.2011.12.128

    2012-01-01T23:59:59.000Z

    We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and the imaginary part of dielectric function of Cu, Ag, and Au-doped anatase TiO2 in 72 atoms systems. The electronic structure results show that the Cu incorporation can lead to the enhancement of d states near the uppermost of valence band, while the Ag and Au doping cause some new electronic states in band gap of TiO2. Meanwhile, it is found that the visible optical absorptions of Cu, Ag, and Au-doped TiO2, are observed by analyzing the results of optical properties,.which locate in the region of 400-1000 nm. The absorption band edges of Cu, Ag, and Au-doped TiO2 shift to the long wavelength region compared with the pure TiO2. Furthermore, according to the calculated results, we propose the optical transition mechanisms of Cu, Ag, and Au-doped TiO2, respectively. Our results show that the visible light response of TiO2 can be modulated by substitutional doping of Cu, Ag, and Au.

  19. UBC Centre for Blood Research: Fermentation Suite Brom A5 (F4) PDF.xls: FermentationProfile Air O2 rpm N2 Base Acid

    E-Print Network [OSTI]

    Strynadka, Natalie

    UBC Centre for Blood Research: Fermentation Suite Brom A5 (F4) PDF.xls: FermentationProfile Air O2 rpm N2 Base Acid NH4OH Acetic Acid 8.6 16.0 Configuration 1 SP 4 - - - SP - 2 SP 3 0.000 Temp (oC) dO2 Fermentation (Hrs) pH rpm Temp Do OD CK (mg/50-L) MeOH (ml) dO2 (%)Temp (C) 40 20 60 80 0 100 6 8 4 2 0 10 28

  20. Non-solvolytic synthesis of aqueous soluble TiO2 nanoparticles and real-time dynamic measurements of the nanoparticle formation

    E-Print Network [OSTI]

    Chen, Lan; Rahme, Kamil; Holmes, Justin D; Morris, Michael A; Slater, Nigel KH

    2012-06-07T23:59:59.000Z

    -Cryst Solids 1997, 220:202–209. 15. Qiao QQ, Mcleskey JT: Water-soluble polythiophene/nanocrystalline TiO2 solar cells. Appl Phys 2005, 86:153501–153505. 16. Bach U, Lupo D, Comte P, Moser JE, Weissortel F, Salbeck J, Spreitzer H, Gratzel M: Solid-state dye-sensitized... mesoporous TiO2 solar cells with high photon-to-electron conversion efficiencies. Nature 1998, 395:583–585. 17. Oregan B, Gratzel M: A low-cost, high-efficiency solar-cell based on dye- sensitized colloidal TiO2 films. Nature 1991, 353:737–740. 18. Morris GE...

  1. CALDER - Neutrinoless double-beta decay identification in TeO$_2$ bolometers with kinetic inductance detectors

    E-Print Network [OSTI]

    E. S. Battistelli; F. Bellini; C. Bucci; M. Calvo; L. Cardani; N. Casali; M. G. Castellano; I. Colantoni; A Coppolecchia; C. Cosmelli; A. Cruciani; P. de Bernardis; S. Di Domizio; A. D'Addabbo; M. Martinez; S. Masi; L. Pagnanini; C. Tomei; M. Vignati

    2015-05-19T23:59:59.000Z

    Next-generation experiments searching for neutrinoless double-beta decay must be sensitive to a Majorana neutrino mass as low as 10 meV. CUORE, an array of 988 TeO$_2$ bolometers being commissioned at Laboratori Nazionali del Gran Sasso in Italy, features an expected sensitivity of 50-130 meV at 90% C.L, that can be improved by removing the background from $\\alpha$ radioactivity. This is possible if, in coincidence with the heat release in a bolometer, the Cherenkov light emitted by the $\\beta$ signal is detected. The amount of light detected is so far limited to only 100 eV, requiring low-noise cryogenic light detectors. The CALDER project (Cryogenic wide-Area Light Detectors with Excellent Resolution) aims at developing a small prototype experiment consisting of TeO$_2$ bolometers coupled to new light detectors based on kinetic inductance detectors. The R&D is focused on the light detectors that could be implemented in a next-generation neutrinoless double-beta decay experiment.

  2. CALDER - Neutrinoless double-beta decay identification in TeO$_2$ bolometers with kinetic inductance detectors

    E-Print Network [OSTI]

    E. S. Battistelli; F. Bellini; M. Calvo; L. Cardani; N. Casali; M. G. Castellano; I. Colantoni; A Coppolecchia; C. Cosmelli; A. Cruciani; P. de Bernardis; S. Di Domizio; A. D'Addabbo; M. Martinez; S. Masi; L. Pagnanini; C. Tomei; M. Vignati

    2015-05-06T23:59:59.000Z

    Next-generation experiments searching for neutrinoless double-beta decay must be sensitive to a Majorana neutrino mass as low as 10 meV. CUORE, an array of 988 TeO$_2$ bolometers being commissioned at Laboratori Nazionali del Gran Sasso in Italy, features an expected sensitivity of 50-130 meV at 90% C.L, that can be improved by removing the background from $\\alpha$ radioactivity. This is possible if, in coincidence with the heat release in a bolometer, the Cherenkov light emitted by the $\\beta$ signal is detected. The amount of light detected is so far limited to only 100 eV, requiring low-noise cryogenic light detectors. The CALDER project (Cryogenic wide-Area Light Detectors with Excellent Resolution) aims at developing a small prototype experiment consisting of TeO$_2$ bolometers coupled to new light detectors based on kinetic inductance detectors. The R&D is focused on the light detectors that could be implemented in a next-generation neutrinoless double-beta decay experiment.

  3. Crystallographic Dependence of Visible-light Photoactivity in Epitaxial TiO2?xNx Anatase and Rutile

    SciTech Connect (OSTI)

    Ohsawa, Takeo; Lyubinetsky, Igor; Du, Yingge; Henderson, Michael A.; Shutthanandan, V.; Chambers, Scott A.

    2009-02-03T23:59:59.000Z

    Nitrogen-doped TiO2 materials have been shown to exhibit visible-light photoactivity, but the operative mechanism(s) are not well understood. Here we use structurally and compositionally well-defined epitaxial films of TiO2?xNx anatase (001) and rutile (110) (x~0.02) to show a qualitative difference between the visible-light activities for the two polymorphs. Holes generated by visible light at N sites in anatase (001) readily diffuse to the surface and oxidize adsorbed trimethyl acetate while the same in rutile (110) remain trapped in the bulk. In light of the low doping densities that can be achieved in phase-pure material, conventional wisdom suggests that holes should be trapped at N sites in both polymorphs. Although the detailed mechanism is not yet understood, these results suggest that the hole hopping probability is much higher along the [001] direction in N-doped anatase than along the [110] direction in N-doped rutile.

  4. Impedance spectroscopy study of SiO2-Li2O:Nd2O3 glasses

    SciTech Connect (OSTI)

    Pereia, R. [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil] [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil; Gozzo, C B [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil] [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil; Guedes, I. [Universidade Federal do Ceara, Ceara, Brazil] [Universidade Federal do Ceara, Ceara, Brazil; Boatner, Lynn A [ORNL] [ORNL; Terezo, A J [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil] [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil; Costa, M M [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil] [LACANM – Laboratório de Caracterização em Novos Materiais - Brazil

    2014-01-01T23:59:59.000Z

    In the present study, neodymium-doped lithium silicate glasses have been prepared by the conventional melt-quenching technique. The dielectric properties, electric modulus and electrical conductivity of SiO2-Li2O (SiLi-0Nd) and SiO2-Li2O:Nd2O3 (SiLi-1.35Nd) have been studied from 1 Hz to 1 MHz in the 333 423 K temperature range. At a given temperature and frequency, we observe that the resistivity increases while the conductivity accordingly decreases when neodymium ions are added to the glass matrix. The activation energy of two distinct regions was evaluated from the ln( dc)=f(1/T) plot and was found to be E1(T<363K)=0.61(0.66)eV and E2(T>363K)=1.26(1.09)eV for SiLi-0Nd (SiLi-1,35Nd). The dielectric constant ( Re) decreases while the dielectric loss (tan ( )) increases under Nd2O3 doping. We also observe that for both glasses, Re and tan ( ) tend to increase with increasing temperature and decrease with increasing frequency.

  5. Multifunctional Properties of Cyanate Ester Composites with SiO2 Coated Fe3O4 Fillers

    SciTech Connect (OSTI)

    Sun, Weixing; Sun, Wuzhu; Kessler, Michael R.; Bowler, Nicola; Dennis, Kevin W.; McCallum, R. William; Li, Qi; Tan, Xiaoli

    2013-02-22T23:59:59.000Z

    SiO2 coated Fe3O4 submicrometer spherical particles (a conducting core/insulating shell configuration) are fabricated using a hydrothermal method and are loaded at 10 and 20 vol % into a bisphenol E cyanate ester matrix for synthesis of multifunctional composites. The dielectric constant of the resulting composites is found to be enhanced over a wide frequency and temperature range while the low dielectric loss tangent of the neat cyanate ester polymer is largely preserved up to 160 ?C due to the insulating SiO2 coating on individual conductive Fe3O4 submicrometer spheres. These composites also demonstrate high dielectric breakdown strengths at room temperature. Dynamic mechanical analysis indicates that the storage modulus of the composite with a 20 vol % filler loading is twice as high as that of neat resin, but the glass transition temperature considerably decreases with increasing filler content. Magnetic measurements reveal a large saturation magnetization and negligibly low coercivity and remanent magnetization in these composites.

  6. Processing and Properties of Bulk Y?Ba?Cu?O Superconductors Fabricated by Top Seeded Melt Growth from Precursor Pellets Containing a Graded CeO2 Composition

    E-Print Network [OSTI]

    Zhai, Wei; Shi, Yunhua; Durrell, John H.; Dennis, Anthony R.; Zhang, Zhiwei; Cardwell, David A.

    2015-01-08T23:59:59.000Z

    be effective in improving the applied magnetic properties of these technologically important materials. Single grain, bulk YBCO superconductors fabricated from precursor pellets containing a graded CeO2 composition have been prepared corresponding to a...

  7. In situ spectroscopic detection of SMSI effect in a Ni/CeO2 system: hydrogen-induced burial and dig out of metallic nickel

    E-Print Network [OSTI]

    Caballero, Alfonso

    2011-01-01T23:59:59.000Z

    and dig out of metallic nickel Alfonso Caballero,* a Juan P.on a CeO 2 thin film. The nickel particles of about 10–15 nm1 shows SEM images of the nickel particles before (top) and

  8. Microstructure and ferroelectric properties of MnO2-doped bismuth-layer ,,Ca,Sr...Bi4Ti4O15 ceramics

    E-Print Network [OSTI]

    Cao, Wenwu

    microscopy and energy dispersion spectroscopy showed that the platelike grains in CSBTM ceramics become site. In the lead-zirconium-titanium- PZT and barium-titanium- BT based piezoelectric ceramics, MnO2

  9. Nanostructural Effect of AlPO4-Nanoparticle Coating on the Cycle-Life Performance in LiCoO2 Thin Films

    E-Print Network [OSTI]

    Park, Byungwoo

    Nanostructural Effect of AlPO4-Nanoparticle Coating on the Cycle-Life Performance in LiCoO2 Thin-life perfor- mance of the coated cathode depended on the nanostructure of the AlPO4-nanoparticle-coating layer. The LiCoO2 thin-film cathode coated with amorphous nanoparticles and annealed at 400°C showed the best

  10. Investigation of Pt, Pt3Co, and Pt3CoMo Cathodes for the ORR in a Microfluidic H2O2 Fuel Cell

    E-Print Network [OSTI]

    Kenis, Paul J. A.

    Investigation of Pt, Pt3Co, and Pt3CoÕMo Cathodes for the ORR in a Microfluidic H2ÕO2 Fuel Cell on the performance and durability of four Pt-based cathode catalysts in a microfluidic H2/O2 fuel cell: commercial performed using an acidic microfluidic H2/O2 fuel cell with an analytical platform. The electrolyte flow

  11. DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries

    E-Print Network [OSTI]

    Thygesen, Kristian

    DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li-Air Batteries J. M-air batteries are known to be Li2O2 and residual Li2CO3. Recent experiments indicate that the charge transport through these materials is the main limiting factor for the battery performance. It has been also shown

  12. Nucleation and Stoichiometry Dependence of rutile-TiO2(001)/GaN(0001) Thin Films Grown by Plasma-Assisted Molecular Beam Epitaxy

    E-Print Network [OSTI]

    Feenstra, Randall

    the initial nucleation and the stoichiometry of rutile- TiO2(001) grown on wurtzite GaN(0001) by radio explore the growth of rutile-TiO2(001) on wurtzite GaN(0001) by oxygen plasma-assisted molecular beam) was maintained constant at 400 W. The substrates were commercially available wurtzite Ga-polar GaN(0001) grown

  13. Rechargeable Li/CO2O2 (2 : 1) battery and Li/CO2 Yali Liu, Rui Wang, Yingchun Lyu, Hong Li* and Liquan Chen

    E-Print Network [OSTI]

    Wang, Wei Hua

    Rechargeable Li/CO2­O2 (2 : 1) battery and Li/CO2 battery Yali Liu, Rui Wang, Yingchun Lyu, Hong Li* and Liquan Chen A Li/CO2­O2 (2 : 1, volume ratio) battery and a Li/CO2 battery with discharging specific capacities of 1808 mA h gÀ1 and 1032 mA h gÀ1 , respectively, are reported. Li2CO3 is the main discharge

  14. Thiolate ligands as a double-edged sword for CO oxidation on CeO2-supported Au25(SR)18 nanoclusters

    SciTech Connect (OSTI)

    Wu, Zili [ORNL; Jiang, Deen [ORNL; Mann, Amanda K [ORNL; Mullins, David R [ORNL; Qiao, Zhen-an [University of Tennessee, Knoxville (UTK); Allard Jr, Lawrence Frederick [ORNL; Zeng, Chenjie [Carnegie Mellon University (CMU); Jin, Rongchao [Carnegie Mellon University (CMU); Overbury, Steven {Steve} H [ORNL

    2014-01-01T23:59:59.000Z

    The effect of thiolate ligands was explored on the catalysis of CeO2-rod supported Au25(SR)18 (SR = -SCH2-CH2-Ph) by using CO oxidation as a probe reaction. Reaction kinetic tests, in situ IR and X-ray absorption spectroscopy, and density functional theory (DFT) were employed to understand how the thiolate ligands affect the nature of active sites, activation of CO and O2, as well as the reaction mechanism and kinetics. The intact Au25(SR)18 on CeO2-rod is found not able to adsorb CO. Only when the thiolate ligands are partially removed, starting from the interface between Au25(SR)18 and CeO2 at temperatures of 423 K and above, can the adsorption of CO be observed by IR. DFT calculations suggest that CO adsorbs favorably on the exposed gold atoms. Accordingly, the CO oxidation light-off temperature shifts to lower temperature. Several types of Au sites are probed by IR of CO adsorption during the ligand removal process. The cationic Au sites (charged between 0 and +1) are found to play the major role for low temperature CO oxidation. Similar activation energy and reaction rate are found for CO oxidation on differently treated Au25(SR)18/CeO2-rod, suggesting a simple site-blocking effect of the thiolate ligands in Au nanoclusters catalysis. Isotopic labelling experiments clearly indicate that CO oxidation on Au25(SR)18/CeO2-rod proceeds predominantly via the redox mechanism where CeO2 activates O2 while CO is activated on the de-thiolated gold sites. These results points to a double-edged sword role played by the thiolate ligands on Au25 nanoclusters for CO oxidation.

  15. Mesoporous TiO2 beads for high efficiency CdS/ CdSe quantum dot co-sensitized solar cells

    E-Print Network [OSTI]

    Cao, Guozhong

    ) as a derivative of dye-sensitized solar cells (DSCs) have attracted considerable attention and been regardedMesoporous TiO2 beads for high efficiency CdS/ CdSe quantum dot co-sensitized solar cells Ru Zhou for a CdS/CdSe quantum dot (QD) co-sensitized solar cell, which was constructed with the mesoporous TiO2

  16. Role of ethanol in sodalite crystallization in an ethanolNa2OAl2O3SiO2 Yi Huang,ab

    E-Print Network [OSTI]

    Rubloff, Gary W.

    Role of ethanol in sodalite crystallization in an ethanol­Na2O­Al2O3­SiO2­ H2O system Yi Huang 2011 DOI: 10.1039/c1ce05194f Crystallization of sodalite was studied in an ethanol­Na2O­Al2O3­SiO2­H2O system. The addition of ethanol was observed to significantly affect the crystallization process

  17. First-principles calculations have been performed to study the structural and electronic properties of pure and Y-doped cubic HfO2. It is found that Y dopant in cubic HfO2 can increase the stability relative to the monoclinic phase by decreasing the energ

    E-Print Network [OSTI]

    Gong, Xingao

    supercell 3) VO : c-HfO2 ­ a 3×3×3 supercell Exc: GGA Energy cutoff: 495eV Potential: ultrasoft Vanderbilt was performed at Shanghai Supercomputer Center and Supercomputer Center of Fudan and CCS. C-HfO2 #12;

  18. Effect of Electron-Electron Interaction on Transport in Dye-Sensitized Nanocrystalline TiO2

    SciTech Connect (OSTI)

    van de Lagemaat, J.; Kopidakis, N.; Neale, N. R.; Frank, A. J.

    2005-01-01T23:59:59.000Z

    Experimental measurements and continuous-time random walk simulations on sensitized electrolyte-infused porous nanocrystalline TiO2 films show that the actual electronic charge in the films is significantly larger than that estimated from small-perturbation methods by a constant, light-intensity-independent factor. This observation can be explained by small-perturbation techniques measuring the chemical diffusion coefficient of electrons instead of the normally assumed tracer diffusion coefficient of electrons. The difference between the two diffusion coefficients is attributed to the presence of an exponential density of states through which electrons interact. At high light intensities, an additional extra component owing to Coulomb interactions between the electrons is expected to arise.

  19. Performance of a large TeO2 crystal as a cryogenic bolometer in searching for neutrinoless double beta decay

    E-Print Network [OSTI]

    L. Cardani; L. Gironi; J. W. Beeman; I. Dafinei; Z. Ge; G. Pessina; S. Pirro; Y. Zhu

    2011-06-03T23:59:59.000Z

    Bolometers are ideal devices in the search for neutrinoless Double Beta Decay. Enlarging the mass of individual detectors would simplify the construction of a large experiment, but would also decrease the background per unit mass induced by alpha-emitters located close to the surfaces and background arising from external and internal gamma's. We present the very promising results obtained with a 2.13 kg TeO2 crystal. This bolometer, cooled down to a temperature of 10.5 mK in a dilution refrigerator located deep underground in the Gran Sasso National Laboratories, represents the largest thermal detector ever operated. The detector exhibited an energy resolution spanning a range from 3.9 keV (at 145 keV) to 7.8 keV (at the 2615 gamma-line of 208Tl) FWHM. We discuss the decrease in the background per unit mass that can be achieved increasing the mass of a bolometer.

  20. Heterogeneous Reduction of PuO2 with Fe(II): Importance of the Fe(III) Reaction Product

    SciTech Connect (OSTI)

    Felmy, Andrew R.; Moore, Dean A.; Rosso, Kevin M.; Qafoku, Odeta; Rai, Dhanpat; Buck, Edgar C.; Ilton, Eugene S.

    2011-05-01T23:59:59.000Z

    Abstract Heterogeneous reduction of actinides in higher and more soluble oxidation states to lower more insoluble oxidation states by reductants such as Fe(II) has been the subject of intensive study for more than two decades. However, Fe(II)-induced reduction of sparingly soluble Pu(IV) to the more soluble lower oxidation state Pu(III) has been much less studied even though such reactions can potentially increase the mobility of Pu in the subsurface. Thermodynamic calculations are presented that show how differences in the free energy of various possible solid-phase Fe(III) reaction products can greatly influence aqueous Pu(III) concentrations resulting from reduction of PuO2(am) by Fe(II). We present the first experimental evidence that reduction of PuO2(am) to Pu(III) by Fe(II) was enhanced when the Fe(III) mineral goethite was spiked into the reaction. The effect of goethite on reduction of Pu(IV) was demonstrated by measuring the time-dependence of total aqueous Pu concentration, its oxidation state, and system pe/pH. We also re-evaluated established protocols for determining Pu(III) [(Pu(III) + Pu(IV)) - Pu(IV)] by using thenoyltrifluoroacetone (TTA) in toluene extractions; the study showed that it is important to eliminate dissolved oxygen from the TTA solutions for accurate determinations. More broadly, this study highlights the importance of the Fe(III) reaction product in actinide reduction rate and extent by Fe(II).

  1. Site-Specific Imaging of Elemental Steps in Dehydration of Diols on TiO2(110)

    SciTech Connect (OSTI)

    Acharya, Danda P.; Yoon, Yeohoon; Li, Zhenjun; Zhang, Zhenrong; Lin, Xiao; Mu, Rentao; Chen, Long; Kay, Bruce D.; Rousseau, Roger J.; Dohnalek, Zdenek

    2013-11-26T23:59:59.000Z

    The conversion of diols on partially reduced TiO2(110) at low coverage was studied using variable-temperature scanning tunneling microscopy, temperature programmed desorption and density functional theory calculations. We find, that below ~230 K, ethane-1,2-diol and propane-1,3-diol molecules adsorb predominantly on five-fold coordinated Ti5c atoms. The dynamic equilibrium between molecularly bound and dissociated species resulting from O-H bond scission and reformation is observed. As the diols start to diffuse on the Ti5c rows above ~230 K, they dissociate irreversibly upon encountering bridging oxygen (Ob) vacancy (VO’s) defects. Two dissociation pathways, one via O-H and the other via C-O bond scission leading to identical surface intermediates, hydroxyalkoxy, Ob-(CH2)n-OH (n = 2, 3) and bridging hydroxyl, HOb, are seen. For O-H bond scission, the Ob-(CH2)n-OH is found on the position of the original VO, while for C-O scission it is found on the adjacent Ob site. Theoretical calculations suggest that the observed mixture of C-O/O-H bond breaking processes are a result of the steric factors enforced upon the diols by the second OH group that is bound to a Ti5c site. At room temperature, rich dissociation/reformation dynamics of the second, Ti5c-bound O-H leads to the formation of dioxo, Ob-(CH2)n-OTi, species. Above ~400 K, both Ob-(CH2)n-OH and Ob-(CH2)n-OTi species convert into a new intermediate, that is centered on Ob row. Combined experimental and theoretical evidence shows that this intermediate is most likely a new dioxo, Ob-(CH2)2-Ob, species. Further annealing leads to sequential C-Ob bond cleavage and alkene desorption above ~ 500 K. Simulations find that the sequential C-O bond breaking process follows a homolytic diradical pathway with the first C-O bond breaking event accompanied by a non-adiabatic electron transfer within the TiO2(110) substrate.

  2. Tailoring single-cycle electromagnetic pulses in the 2-9 THz frequency range using DAST/SiO2 multilayer structures pumped at Ti:sapphire wavelength

    E-Print Network [OSTI]

    Stepanov, Andrei G; Bonacina, Luigi; Wolf, Jean-Pierre; Hauri, Christoph P

    2014-01-01T23:59:59.000Z

    We present a numerical parametric study of single-cycle electromagnetic pulse generation in a DAST/SiO2 multilayer structure via collinear optical rectification of 800 nm femtosecond laser pulses. It is shown that modifications of the thicknesses of the DAST and SiO2 layers allow tuning of the average frequency of the generated THz pulses in the frequency range from 3 to 6 THz. The laser-to-THz energy conversion efficiency in the proposed structures is compared with that in a bulk DAST crystal and a quasi-phase-matching periodically poled DAST crystal and shows significant enhancement.

  3. VOLUME 84, NUMBER 5 P H Y S I C A L R E V I E W L E T T E R S 31 JANUARY 2000 Bonding Arrangements at the Si-SiO2 and SiC-SiO2 Interfaces and a Possible Origin

    E-Print Network [OSTI]

    Pantelides, Sokrates T.

    ) interfaces generally have lower energy because of the surface geometry and the softness of the Si-O-Si angle of point defects [1]. As scaling laws are pushing the technology to ultrathin SiO2 layers, understanding with a wider band gap is preferred. SiC, whose native oxide is also SiO2, is one of the options, but efforts

  4. Simultaneous MS-IR Studies of Surface Formate Reactivity Under Methanol Synthesis Conditions on Cu/SiO2

    SciTech Connect (OSTI)

    Yang, Yong; Mims, Charles A.; Disselkamp, Robert S.; Peden, Charles HF; Campbell, C. T.

    2009-06-09T23:59:59.000Z

    The coverages and surface lifetimes of copper-bound formates on Cu/SiO2 catalysts, and the steady-state rates of reverse water-gas shift and methanol synthesis have been measured simultaneously by mass (MS) and infrared (IR) spectroscopies under a variety of elevated pressure conditions at temperatures between 140 and 160°C. DCOO lifetimes under steady state catalytic conditions in CO2:D2 atmospheres were measured by 12C – 13C isotope transients (SSITKA). The values range from 220s at 160°C to 660s at 140°C. The catalytic rates of both reverse water gas shift (RWGS) and methanol synthesis are ~100-fold slower than this formate removal rate back to CO2+1/2 H2, and thus they do not significantly influence the formate lifetime or coverage at steady state. The formate coverage is instead determined by formate’s rapid production / decomposition equilibrium with gas phase CO2+H2. The results are consistent with formate being an intermediate in methanol synthesis, but with the rate-controlling step being after formate production (for example, its further hydrogenation to methoxy). A 2-3 fold shorter life time (faster decomposition rate) was observed for formate under reactions conditions when both D2 and CO2 are present than in pure Ar or D2+Ar alone, attributed to effects of coadsorbates (produced in D2 and CO2) on adsorbed formate reaction pathways. The carbon which appears in the methanol product spends a longer time on the surface than the formate species, 1.8 times as long at 140°C. The additional delay on the surface is attributed in part to readsorption of methanol on the catalyst, thus obscuring the mechanistic link between formate and methanol.

  5. Influence of the synthesis route on the electrochemical properties of LiNi0.425Mn0.425Co0.15O2

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    surface area; Particle size distribution; Lithium-ion battery 1. Introduction The layered material LiCoO2 is largely used as positive electrode material in the current commercial lithium-ion batteries, however in lithium battery Keywords : Layered oxides; X-ray diffraction; Scanning electron microscopy; Specific

  6. Group velocities in coplanar strip transmission lines on Si and Si/SiO2 /Si substrates measured using differential electro-optic sampling

    E-Print Network [OSTI]

    Group velocities in coplanar strip transmission lines on Si and Si/SiO2 /Si substrates measured 1996; accepted for publication 26 August 1996 The group velocities in coplanar strip transmission lines-9 Velocity measurements have been previously carried out for coplanar transmission lines on a variety

  7. Witten's Problems, Set Six ---N o . 2 (solution written by D. Freed) (2) In this exercise we will compute the oneloop renormalization of U(1) gauge theory

    E-Print Network [OSTI]

    Witten's Problems, Set Six --- N o . 2 (solution written by D. Freed) Problem: (2) In this exercise is D ij = D 0 ij + \\Sigma ij , where \\Sigma ij , the ``self­energy,'' is to be computed from loops. A very fundamental property of \\Sigma ij is that in momentum space k i \\Sigma ij (k) = 0. (An explanation

  8. OH/OD Initiated Oxidation of Isoprene in the Presence of O2 and NO Jiho Park, Candice G. Jongsma, Renyi Zhang, and Simon W. North*,

    E-Print Network [OSTI]

    North, Simon W.

    OH/OD Initiated Oxidation of Isoprene in the Presence of O2 and NO Jiho Park, Candice G. Jongsma 77843 ReceiVed: June 9, 2004; In Final Form: September 6, 2004 The kinetics of the isoprene-OH/OD. We report pressure and temperature-dependent rate constants for the addition of OH/OD to isoprene

  9. A Novel Combustion Synthesis Preparation of CuO/ZnO/ZrO2/Pd for Oxidative Hydrogen Production from Methanol

    E-Print Network [OSTI]

    Mukasyan, Alexander

    A Novel Combustion Synthesis Preparation of CuO/ZnO/ZrO2/Pd for Oxidative Hydrogen Production from pre- pared via three combustion synthesis routes including volume combustion, impregnated substrate combustion, and so-called second wave impregnation combustion methods. These catalysts were characterized via

  10. Surface Modification of LiNi0.5Mn0.3Co0.2O2 Cathode for Improved Battery Performance 

    E-Print Network [OSTI]

    Lynch, Thomas

    2012-10-19T23:59:59.000Z

    This thesis details electrical and physical measurements of pulsed laser deposition-applied thin film coatings of Alumina, Ceria, and Yttria-stabilized Zirconia (YSZ) on a LiNi0.5Mn0.3Co0.2O2 (NMC) cathode in a Lithium ion battery. Typical NMC...

  11. Impact of three different TiO2 morphologies on hydrogen evolution by methonal assisted water-splitting: nanoparticles, nanotubes and

    E-Print Network [OSTI]

    Boyer, Edmond

    -splitting: nanoparticles, nanotubes and aerogels. (published in International Journal of Hydrogen Energy 36, 22 (2011, nanotubes and aerogels. These materials have shown different behaviours depending on both their composition of the samples (nanotubes or aerogels). Among all the tested samples, the TiO2 aerogel supported Pt one exhibited

  12. ZnO-TiO2 Core-Shell Nanorod/P3HT Solar Cells Lori E. Greene, Matt Law, Benjamin D. Yuhas, and Peidong Yang*

    E-Print Network [OSTI]

    Yang, Peidong

    be inefficient because the disordered, interpenetrating networks of the two phases result in tortuous conduction-conducting polymer P3HT. Thin shells of TiO2 grown on the ZnO nanorods by atomic layer deposition significantly-film photovoltaics. Polymer-inorganic hybrid solar cells are of particular interest because they combine the solution

  13. Structural and electronic properties of cubic HfO2 surfaces G.H. Chen, Z.F. Hou, X.G. Gong *

    E-Print Network [OSTI]

    Gong, Xingao

    Structural and electronic properties of cubic HfO2 surfaces G.H. Chen, Z.F. Hou, X.G. Gong@fudan.edu.cn (X.G. Gong). www.elsevier.com/locate/commatsci Available online at www

  14. An experimental and theoretical investigation of the structure and reactivity of bilayered VOx/TiOx/SiO2 catalysts for methanol oxidation

    E-Print Network [OSTI]

    Bell, Alexis

    /TiOx/SiO2 catalysts for methanol oxidation William C. Vining, Anthony Goodrow, Jennifer Strunk, Alexis T Accepted 22 December 2009 Available online 2 February 2010 Keywords: Vanadia Silica Titania Methanol vanadia surface density (0.7 V/nm2 ), the turnover frequency for methanol oxidation to formaldehyde

  15. Phase Transitions and High-Voltage Electrochemical Behavior of LiCoO2 Thin Films Grown by Pulsed Laser Deposition

    E-Print Network [OSTI]

    Ceder, Gerbrand

    - discharge curves. Ex situ X-ray diffraction measurements confirm structural changes and a phase transitionCoO2 cathode is cycled between 3 and 4.2 V measured vs Li metal , corresponding to extracting to 4.4 or 4.5 V is caused by impedance growth in the cell, which apparently results from side reactions

  16. Enhanced visible-light absorption of mesoporous TiO2 by co-doping with transition-metal/nitrogen ions

    SciTech Connect (OSTI)

    Mathis, John [Embry-Riddle Aeronautical University; Bi, Zhonghe [ORNL; Bridges, Craig A [ORNL; Kidder, Michelle [ORNL; Paranthaman, Mariappan Parans [ORNL

    2013-01-01T23:59:59.000Z

    Titanium (IV) oxide, TiO2, has been the object of intense scrutiny for energy applications. TiO2 is inexpensive, non-toxic, and has excellent corrosion resistance when exposed to electrolytes. A major drawback preventing the widespread use TiO2 for photolysis is its relatively large band gap of ~3eV. Only light with wavelengths shorter than 400 nm, which is in the ultraviolet portion of the spectrum, has sufficient energy to be absorbed. Less than 14 percent of the solar irradiation reaching the earth s surface has energy exceeding this band gap. Adding dopants such as transition metals has long been used to reduce the gap and increase photocatalytic activity by accessing the visible part of the solar spectrum. The degree to which the band gap is reduced using transition metals depends in part on the overlap of the d-orbitals of the transition metals with the oxygen p-orbitals. Therefore, doping with anions such as nitrogen to modify the cation-anion orbital overlap is another approach to reduce the gap. Recent studies suggest that using a combination of transition metals and nitrogen as dopants is more effective at introducing intermediate states within the band gap, effectively narrowing it. Here we report the synthesis of mesoporous TiO2 spheres, co-doped with transition metals and nitrogen that exhibit a nearly flat absorbance response across the visible spectrum extending into the near infrared.

  17. Ti-substituted tunnel-type Na0.44MnO2 oxide as a negative electrode for aqueous sodium-ion batteries

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

    Wang, Yuesheng [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP); Liu, Jue [Brookhaven National Lab. (BNL), Upton, NY (United States); Lee, Byungju [Seoul National Univ. (Korea, Republic of); Qiao, Ruimin [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source; Yang, Zhenzhong [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP); Xu, Shuyin [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP); Yu, Xiqian [Brookhaven National Lab. (BNL), Upton, NY (United States)] (ORCID:000000018513518X); Gu, Lin [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP); Hu, Yong-Sheng [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)] (ORCID:0000000284306474); Yang, Wanli [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source] (ORCID:0000000306668063); Kang, Kisuk [Seoul National Univ. (Korea, Republic of); Li, Hong [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)] (ORCID:000000028659086X); Yang, Xiao-Qing [Brookhaven National Lab. (BNL), Upton, NY (United States); Chen, Liquan [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP); Huang, Xuejie [Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)

    2015-03-25T23:59:59.000Z

    The aqueous sodium-ion battery system is a safe and low-cost solution for large-scale energy storage, due to the abundance of sodium and inexpensive aqueous electrolytes. Although several positive electrode materials, e.g., Na0.44MnO2, were proposed, few negative electrode materials, e.g., activated carbon and NaTi2(PO4)3, are available. Here we show that Ti-substituted Na0.44MnO2 (Na0.44[Mn1-xTix]O2) with tunnel structure can be used as a negative electrode material for aqueous sodium-ion batteries. This material exhibits superior cyclability even without the special treatment of oxygen removal from the aqueous solution. Atomic-scale characterizations based on spherical aberration-corrected electron microscopy and ab initio calculations are utilized to accurately identify the Ti substitution sites and sodium storage mechanism. Ti substitution tunes the charge ordering property and reaction pathway, significantly smoothing the discharge/charge profiles and lowering the storage voltage. Both the fundamental understanding and practical demonstrations suggest that Na0.44[Mn1-xTix]O2 is a promising negative electrode material for aqueous sodium-ion batteries.

  18. Magnetic Fe3O4@TiO2 Nanoparticles-based Test Strip Immunosensing Device for Rapid Detection of Phosphorylated Butyrylcholinesterase

    SciTech Connect (OSTI)

    Ge, Xiaoxiao; Zhang, Weiying; Lin, Yuehe; Du, Dan

    2013-12-15T23:59:59.000Z

    An integrated magnetic nanoparticles-based test-strip immunosensing device was developed for rapid and sensitive quantification of phosphorylated butyrylcholinesterase (BChE), the biomarker of exposure to organophosphous pesticides (OP), in human plasma. In order to overcome the difficulty in scarce availability of OP-specific antibody, here magnetic Fe3O4@TiO2 nanoparticles were used and adsorbed on the test strip through a small magnet inserted in the device to capture target OP-BChE through selective binding between TiO2 and OP moiety. Further recognition was completed by horseradish peroxidase (HRP) and anti-BChE antibody (Ab) co-immobilized gold nanoparticles (GNPs). Their strong affinities among Fe3O4@TiO2, OP-BChE and HRP/Ab-GNPs were characterized by quartz crystal microbalance (QCM), surface plasmon resonance (SPR) and square wave voltammetry (SWV) measurements. After cutting off from test strip, the resulted immunocomplex (HRP/Ab-GNPs/OP-BChE/Fe3O4@TiO2) was measured by SWV using a screen printed electrode under the test zone. Greatly enhanced sensitivity was achieved by introduction of GNPs to link enzyme and antibody at high ratio, which amplifies electrocatalytic signal significantly. Moreover, the use of test strip for fast immunoreactions reduces analytical time remarkably. Coupling with a portable electrochemical detector, the integrated device with advanced nanotechnology displays great promise for sensitive, rapid and in-filed on-site evaluation of OP poisoning.

  19. Single-pulse ultrafast-laser machining of high aspect nano-holes at the surface of SiO2

    E-Print Network [OSTI]

    Davis, Lloyd M.

    (2005). 6. T. N. Kim, K. Campbell, A. Groisman, D. Kleinfeld, and C. B. Schaffer, "Femtosecond laser-drilled, and D. Low, "Precision glass machining, drilling and profile cutting by short pulse lasers," Thin SolidSingle-pulse ultrafast-laser machining of high aspect nano-holes at the surface of SiO2 Yelena V

  20. Millimeter-wave spectroscopy of titanium dioxide, TiO2 , M. Hermanns, S. Brnken, H.S.P. Mller, T.F. Giesen

    E-Print Network [OSTI]

    Giesen, Thomas

    Millimeter-wave spectroscopy of titanium dioxide, TiO2 P. Kania 1 , M. Hermanns, S. Brünken, H to experimental and theoretical molecular spectroscopy Keywords: Titanium dioxide Transition metal Interstellar The cosmic abundance of titanium is relatively high ([Ti]/ [H] % 9 Â 10À8 ) [1] compared to other transition

  1. Atomic Layer Deposition of HfO2 Thin Films on Si and GaAs Substrates Justin C Hackley1

    E-Print Network [OSTI]

    Gougousi, Theodosia

    that have shown efficient growth of HfO2 films on Si-H at 100°C using amide precursors and heavy water.4 Hf and Materials Research Directorate, Army Research Laboratory, Aberdeen Proving Ground, MD, 21005-5069 ABSTRACT dielectrics in Metal Oxide Semiconductor Field Effect Transistors (MOSFET).5 However, one of the major issues

  2. PHYSICAL REVIEW B 84, 245115 (2011) Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory

    E-Print Network [OSTI]

    by the need for clean and sustainable energy. In this respect dye-sensitized solar cells (DSC) are considered the traditional solid-state cells is a dye-sensitized solar cell (DSC).1,2 In this type of cell, the lightPHYSICAL REVIEW B 84, 245115 (2011) Electronic structure of dye-sensitized TiO2 clusters from many

  3. The effect of TiCl4-treated TiO2 compact layer on the performance of dye-sensitized solar cell

    E-Print Network [OSTI]

    Park, Byungwoo

    The effect of TiCl4-treated TiO2 compact layer on the performance of dye-sensitized solar cell by a factor of five compared with the bare cell. Ã? 2011 Elsevier B.V. All rights reserved. 1. Introduction Dye-sensitized: Received 11 October 2011 Accepted 25 October 2011 Available online 4 November 2011 Keywords: Dye-sensitized

  4. Growth of Aligned Single-Crystalline Rutile TiO2 Nanowires on Arbitrary Substrates and Their Application in Dye-Sensitized Solar Cells

    E-Print Network [OSTI]

    Zhou, Chongwu

    and Their Application in Dye-Sensitized Solar Cells Akshay Kumar, Anuj R. Madaria, and Chongwu Zhou* Department array of TiO2 nanowires on FTO as the photoanode is demonstrated in dye-sensitized solar cell for applications related to solar energy such as dye-sensitized solar cell (to convert light into electricity),18

  5. An Integrated Power Pack of Dye-Sensitized Solar Cell and Li Battery Based on Double-Sided TiO2 Nanotube Arrays

    E-Print Network [OSTI]

    Wang, Zhong L.

    An Integrated Power Pack of Dye-Sensitized Solar Cell and Li Battery Based on Double-Sided TiO2 harvest and storage processes. This power pack incorporates a series-wound dye- sensitized solar cell, nanostructures have been widely used in energy harvesting devices, such as dye-sensitized solar cells (DSSCs

  6. Ti-substituted tunnel-type Na0.44MnO2 oxide as a negative electrode for aqueous sodium-ion batteries

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

    Wang, Yuesheng; Liu, Jue; Lee, Byungju; Qiao, Ruimin; Yang, Zhenzhong; Xu, Shuyin; Yu, Xiqian; Gu, Lin; Hu, Yong-Sheng; Yang, Wanli; et al

    2015-03-25T23:59:59.000Z

    The aqueous sodium-ion battery system is a safe and low-cost solution for large-scale energy storage, due to the abundance of sodium and inexpensive aqueous electrolytes. Although several positive electrode materials, e.g., Na0.44MnO2, were proposed, few negative electrode materials, e.g., activated carbon and NaTi2(PO4)3, are available. Here we show that Ti-substituted Na0.44MnO2 (Na0.44[Mn1-xTix]O2) with tunnel structure can be used as a negative electrode material for aqueous sodium-ion batteries. This material exhibits superior cyclability even without the special treatment of oxygen removal from the aqueous solution. Atomic-scale characterizations based on spherical aberration-corrected electron microscopy and ab initio calculations are utilized to accuratelymore »identify the Ti substitution sites and sodium storage mechanism. Ti substitution tunes the charge ordering property and reaction pathway, significantly smoothing the discharge/charge profiles and lowering the storage voltage. Both the fundamental understanding and practical demonstrations suggest that Na0.44[Mn1-xTix]O2 is a promising negative electrode material for aqueous sodium-ion batteries.« less

  7. Design of 7 wt.% Y2O3-ZrO2/Mullite Plasma-Sprayed Composite Coatings for Increased Creep Resistance

    E-Print Network [OSTI]

    Trice, Rodney W.

    examined using X-ray diffraction, dilatometry, and compression creep. Creep test were conducted on all specimens for all combinations of temperature and stress tested, the creep response of the compositeDesign of 7 wt.% Y2O3-ZrO2/Mullite Plasma-Sprayed Composite Coatings for Increased Creep Resistance

  8. 1 Rectangular Bunched Rutile TiO2 Nanorod Arrays Grown on Carbon 2 Fiber for Dye-Sensitized Solar Cells

    E-Print Network [OSTI]

    Wang, Zhong L.

    are fabricated by using etched TiO2 18 NR-coated CFs as the photoanode. An absolute energy 19 conversion for energy 21 harvesting and storage. 22 INTRODUCTION 23 The insufficient fossil-fuel-based energy supplies 30332, United States 6 State Key Laboratory of Physical Chemistry of Solid Surfaces, College

  9. Charge transfer from TiO2 into adsorbed benzene diazonium compounds Tel-Aviv University, School of Electrical Engineering, Ramat-Aviv 69978, Israel

    E-Print Network [OSTI]

    Shapira, Yoram

    Charge transfer from TiO2 into adsorbed benzene diazonium compounds A. Merson Tel-Aviv University benzene diazonium compounds has been investigated using cyclic voltammetry, x-ray photoelectron that the potential of maximum electron transfer depends strongly on the dipole moment of the benzene compound. Two

  10. v o l. 6 n o. 2 W i n t e r 2 0 0 4 School of Computer Science, Telecommunications & Information Systems

    E-Print Network [OSTI]

    Schaefer, Marcus

    v o l. 6 n o. 2 W i n t e r 2 0 0 4 School of Computer Science, Telecommunications & Information #12;"We wanted to put together a cinema degree program that is ahead of the times," says Matthew Irvine, director of DePaul's Digital Cinema Centers and an assistant professor who helped develop

  11. Two-color optical technique for characterization of x-ray radiation-enhanced electron transport in SiO2

    E-Print Network [OSTI]

    Pantelides, Sokrates T.

    Two-color optical technique for characterization of x-ray radiation-enhanced electron transport the oxide.2 Presently, characterization of radiation damage in Si/SiO2 systems is usually accomplished used to provide additional insight into radiation damage in ultrathin oxides.3 These measure- ments

  12. Growth and morphology of cadmium chalcogenides: the synthesis of nanorods, tetrapods, and spheres from CdO and Cd(O2CCH3)2

    E-Print Network [OSTI]

    dependent properties that inorganic nanocrystals exhibit make them of great fundamental and technical, and Te) via the pyrolysis of CdO and Cd(O2CCH3)2 precursors, at the specific Cd to E mole ratio of 0, CdSe and CdTe exhibit rod-like and tetrapod-like morphologies of temporally controllable aspect

  13. Dual Phase Li4 Ti5O12–TiO2 Nanowire Arrays As Integrated Anodes For High-rate Lithium-ion Batteries

    SciTech Connect (OSTI)

    Liao, Jin; Chabot, Victor; Gu, Meng; Wang, Chong M.; Xiao, Xingcheng; Chen, Zhongwei

    2014-08-19T23:59:59.000Z

    Lithium titanate (Li4Ti5O12) is well known as a zero strain material inherently, which provides excellent long cycle stability as a negative electrode for lithium ion batteries. However, the low specific capacity (175 mA h g?1) limits it to power batteries although the low electrical conductivity is another intrinsic issue need to be solved. In this work, we developed a facile hydrothermal and ion-exchange route to synthesize the self-supported dual-phase Li4Ti5O12–TiO2 nanowire arrays to further improve its capacity as well as rate capability. The ratio of Li4Ti5O12 to TiO2 in the dual phase Li4Ti5O12–TiO2 nanowire is around 2:1. The introduction of TiO2 into Li4Ti5O12 increases the specific capacity. More importantly, by interface design, it creates a dual-phase nanostructure with high grain boundary density that facilitates both electron and Li ion transport. Compared with phase-pure nanowire Li4Ti5O12 and TiO2 nanaowire arrays, the dual-phase nanowire electrode yielded superior rate capability (135.5 at 5 C, 129.4 at 10 C, 120.2 at 20 C and 115.5 mA h g?1 at 30 C). In-situ transmission electron microscope clearly shows the near zero deformation of the dual phase structure, which explains its excellent cycle stability.

  14. Ab initio molecular dynamics simulations of properties of a-Al2O3 /vacuum and a-ZrO2 /vacuum vs a-Al2O3/Ge,,100...,,21...

    E-Print Network [OSTI]

    Kummel, Andrew C.

    -Al2O3/Ge,,100...,,2Ã1... and a-ZrO2/Ge,,100...,,2Ã1... interfaces Evgueni A. Chagarova and Andrew C The local atomic structural properties of a-Al2O3, a-ZrO2 vacuum/oxide surfaces, and a-Al2O3/Ge 100 2 1 , a-ZrO2/Ge 100 2 1 oxide/semiconductor interfaces were investigated by density-functional theory DFT

  15. Nanostructure and infrared photoluminescence of nanocrystalline Ge formed by reduction of Si0.75Ge0.25O2 Si0.75Ge0.25 using various H2 pressures

    E-Print Network [OSTI]

    Nanostructure and infrared photoluminescence of nanocrystalline Ge formed by reduction of Si0.75Ge0.25O2 ÕSi0.75Ge0.25 using various H2 pressures Gianni Taraschi,a) Sajan Saini, Wendy W. Fan, Lionel C Ge in SiO2 was synthesized by the reduction of Si0.75Ge0.25O2 with H2 , at various annealing

  16. Fabrication of CeO2 by sol-gel process based on microfluidic technology as an analog preparation of ceramic nuclear fuel microspheres

    E-Print Network [OSTI]

    Bin Ye; Jilang Miao; Jiaolong Li; Zichen Zhao; Zhenqi Chang; Christophe A. Serra

    2012-12-15T23:59:59.000Z

    Microfluidics integrated with sol-gel processes is introduced in preparing monodispersed MOX nuclear fuel microspheres using nonactive cerium as a surrogate for uranium or plutonium. The detailed information about microfluidic devices and sol-gel processes are provided. The effects of viscosity and flow rate of continuous and dispersed phase on size and size distribution of CeO2 microspheres have been investigated. A comprehensive characterization of the CeO2 microspheres has been conducted, including XRD pattern, SEM, density, size and size distribution. The size of prepared monodisperse particles can be controlled precisely in range of 10{\\mu}m to 1000{\\mu}m and the particle CV is below 3%.

  17. Journal of Power Sources 159 (2006) 14221427 Li diffusion in LiCoO2 thin films prepared by pulsed laser deposition

    E-Print Network [OSTI]

    Ceder, Gerbrand

    2006-01-01T23:59:59.000Z

    to be in the range of 10-11 to 10-13 cm2 s-1 depending on Li concentration and on the characterization method used. © 2006 Elsevier B.V. All rights reserved. Keywords: Thin-film battery; LiCoO2; Lithium diffusion; Pulsed-ion batteries. Without the presence of a polymer binder and carbonaceous powders, the dense and flat thin films

  18. Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0 0 0 1) vs. RuO2(1 1 0)

    E-Print Network [OSTI]

    , morphology, roughness, and topography; Ruthenium; Oxygen; Single crystal surfaces 1. Introduction In additionSurface core-level shifts at an oxygen-rich Ru surface: O/Ru(0 0 0 1) vs. RuO2(1 1 0) Karsten density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen

  19. Catalytic epoxidation of propene with H2OO2 reactants on Au/TiO2w Manuel Ojeda and Enrique Iglesia*

    E-Print Network [OSTI]

    Iglesia, Enrique

    was obtained from Degussa (P25, anatase/rutile B4). Propene (4 kPa, Praxair, UHP) epoxidation rates and selectivity were measured using O2 (4 kPa, Praxair, UHP) at 350 K in the presence and absence of H2 (4 kPa, 99.999%, Praxair) or H2O (0­12 kPa) using a tubular flow reactor with plug-flow hydrodynamics (He was used

  20. Model relation between the energy-band edge and the Fermi level of the nondegenerate semiconductor TiO2: Application to electrochemistry

    E-Print Network [OSTI]

    Li, Weixue

    , i.e., anatase and rutile, are widely used in photocatalysis and dye-sensitized solar cell DSSC, is demonstrated in the comparative studies of anatase and rutile TiO2 that are used in photocatalysis and dye-sensitized solar cells. DOI: 10.1103/PhysRevB.82.235109 PACS number s : 82.45.Vp, 71.38.Ht, 73.40. c, 82.47.Jk I

  1. Impact of Solvent on Photocatalytic Mechanisms: Reactions of Photodesorption Products with Ice Overlayers on the TiO2(110) Surface

    SciTech Connect (OSTI)

    Shen, Mingmin; Henderson, Michael A.

    2011-04-07T23:59:59.000Z

    The effects of water and methanol ice overlayers on the photodecomposition of acetone on rutile TiO2(110) were evaluated in ultrahigh vacuum (UHV) using photon stimulated desorption (PSD) and temperature programmed desorption (TPD). In the absence of ice overlayers, acetone photodecomposed on TiO2(110) at 95 K by ejection of a methyl radical into the gas phase and formation of acetate on the surface. With ice overlayers, the methyl radicals are trapped at the interface between TiO2(110) and the ice. When water ice was present, these trapped methyl radicals reacted either with each other to form ethane or with other molecules in the ice (e.g., water or displaced acetone) to form methane (CH4), ethane (CH3CH3) and other products (e.g., methanol), with all of these products trapped in the ice. The new products were free to revisit the surface or depart during desorption of the ice. When methanol ice was present, methane formation came about only from reaction of trapped methyl radicals with the methanol ice. Methane and ethane slowly leaked through methanol ice overlayers into vacuum at 95 K, but not through water ice overlayers. Different degrees of site competition between water and acetone, and between methanol and acetone led to different hydrogen abstraction pathways in the two ices. These results provide new insights into product formation routes and solution-phase radical formation mechanisms that are important in heterogeneous photocatalysis.

  2. Dust in brown dwarfs and extra-solar planets IV. Assessing TiO2 and SiO nucleation for cloud formation modeling

    E-Print Network [OSTI]

    Lee, G; Giles, H; Bromley, S T

    2014-01-01T23:59:59.000Z

    Clouds form in atmospheres of brown dwarfs and planets. The cloud particle formation processes are similar to the dust formation process studied in circumstellar shells of AGB stars and in Supernovae. Cloud formation modelling in substellar objects requires gravitational settling and element replenishment in addition to element depletion. All processes depend on the local conditions, and a simultaneous treatment is required. We apply new material data in order to assess our cloud formation model results regarding the treatment of the formation of condensation seeds. We re-address the question of the primary nucleation species in view of new (TiO2)_N-cluster data and new SiO vapour pressure data. We apply the density functional theory using the computational chemistry package Gaussian 09 to derive updated thermodynamical data for (TiO2)_N-clusters as input for our TiO2 seed formation model. We test different nucleation treatments and their effect on the overall cloud structure by solving a system of dust momen...

  3. Self-Organized Amorphous TiO2 Nanotube Arrays on Porous Ti Foam for Rechargeable Lithium and Sodium Ion Batteries

    SciTech Connect (OSTI)

    Bi, Zhonghe [ORNL; Paranthaman, Mariappan Parans [ORNL; Menchhofer, Paul A [ORNL; Dehoff, Ryan R [ORNL; Bridges, Craig A [ORNL; Chi, Miaofang [ORNL; Guo, Bingkun [ORNL; Sun, Xiao-Guang [ORNL; Dai, Sheng [ORNL

    2013-01-01T23:59:59.000Z

    Self-organized amorphous TiO2 nanotube arrays (NTAs) were successfully fabricated on both Ti foil and porous Ti foam through electrochemical anodization techniques. The starting Ti foams were fabricated using ARCAM s Electron Beam Melting (EBM) technology. The TiO2 NTAs on Ti foam were used as anodes in lithium ion batteries; they exhibited high capacities of 103 Ahcm-2 at 10 Acm-2 and 83 Ahcm-2 at 500 Acm-2, which are two to three times higher than those achieved on the standard Ti foil, which is around 40 Ahcm-2 at 10 Acm-2 and 24 Ahcm-2 at 500 Acm-2, respectively. This improvement is mainly attributed to higher surface area of the Ti foam and higher porosity of the nanotube arrays layer grown on the Ti foam. In addition, a Na-ion half-cell composed of these NTAs anodes and Na metal showed a self-improving specific capacity upon cycling at 10 Acm-2. These results indicate that TiO2 NTAs grown on Ti porous foam are promising electrodes for Li-ion or Na-ion rechargeable batteries.

  4. Neutron diffraction and electrochemical studies of Na0.79(Co,Mn)O2 cathodes for sodium-ion batteries

    SciTech Connect (OSTI)

    Beck, Faith R [National Energy Technology Laboratory (NETL); Cheng, Yongqiang [ORNL; Feygenson, Mikhail [ORNL; Bridges, Craig A [ORNL; Moorhead-Rosenberg, Z [Oak Ridge National Laboratory (ORNL); Manthiram, Arumugam [University of Texas at Austin; Goodenough, J. B. [University of Texas at Austin; Paranthaman, Mariappan Parans [ORNL; Manivannan, A. [National Energy Technology Laboratory (NETL)

    2014-01-01T23:59:59.000Z

    Na0.79CoO2 and Na0.79Co0.7Mn0.3O2 with a layered hexagonal structure (P2-type) were synthesized by the Pechini process followed by heat treatment at elevated temperatures in order to achieve the crystalline phases. The samples were characterized with x-ray diffraction, neutron diffraction, magnetic measurements and electrochemical charge-discharge cycling. X-ray diffraction confirmed the P2 layered hexagonal structure after heat treatment at 900 C in air. Neutron diffraction patterns confirm Mn doping on Co sites without forming pronounced Mn-Co ordering. Cyclic voltammetry showed the oxidation and reduction peaks of Co and Mn, indicating the intercalation and de-intercalation behavior of the Na ions. A discharge capacity of 60 mAh/g was achieved for both the compositions, with the Na0.79Co0.70Mn0.3O2 composition showing a more stable discharge capacity up to 60 cycles.

  5. Properties of c-C4F8 inductively coupled plasmas. II. Plasma chemistry and reaction mechanism for modeling of Arc-C4F8 O2 discharges

    E-Print Network [OSTI]

    Kushner, Mark

    to experiments for validation. The consequences of charge exchange of fluorocarbon species with Ar and CO on the ratio of light to heavy fluorocarbon ion densities in Ar/c-C4F8 /O2 /CO plasmas are discussed. We found but weakly depend on the addition of O2 . The ratio of light to heavy fluorocarbon ion densities increases

  6. Spatially-resolved EELS and EDS Analysis of HfOxNy Gate Dielectrics Deposited by MOCVD using [(C2H5)2N]4Hf with NO and O2

    E-Print Network [OSTI]

    Ng, Wai Tung

    -resolved electron energy loss spectroscopy (EELS) and energy-dispersive spectrometry (EDS). HfOxNy gate dielectrics a replacement for SiO2 as the gate dielectric material. HfO2 is a promising candidate due to its high dielectric constant its stability on Si. However, crystallization temperatures of less than 500 °C and high impurity

  7. Ge MOS Characteristics with CVD HfO2 Gate Dielectrics and TaN Gate Electrode W. P. Bai*, N. Lu*, J. Liu*, A. Ramirez**, D. L. Kwong*, D. Wristers**, A. Ritenour#

    E-Print Network [OSTI]

    Ge MOS Characteristics with CVD HfO2 Gate Dielectrics and TaN Gate Electrode W. P. Bai*, N. Lu*, J, we report for the first time Ge MOS characteristics with ultra thin rapid thermal CVD HfO2 gate dielectrics and TaN gate electrode. Using the newly developed pre- gate cleaning and NH3-based Ge surface

  8. Excellent Passivation and Low Reflectivity Al2O3/TiO2 Bilayer Coatings for n-Wafer Silicon Solar Cells: Preprint

    SciTech Connect (OSTI)

    Lee, B. G.; Skarp, J.; Malinen, V.; Li, S.; Choi, S.; Branz, H. M.

    2012-06-01T23:59:59.000Z

    A bilayer coating of Al2O3 and TiO2 is used to simultaneously achieve excellent passivation and low reflectivity on p-type silicon. This coating is targeted for achieving high efficiency n-wafer Si solar cells, where both passivation and anti-reflection (AR) are needed at the front-side p-type emitter. It could also be valuable for front-side passivation and AR of rear-emitter and interdigitated back contact p-wafer cells. We achieve high minority carrier lifetimes {approx}1 ms, as well as a nearly 2% decrease in absolute reflectivity, as compared to a standard silicon nitride AR coating.

  9. One-pot synthesis of poly(3,4-ethylenedioxythiophene)-Pt nanoparticle composite and its application to electrochemical H2O2 sensor

    E-Print Network [OSTI]

    Chang, Li-Chi; Wu, Huan-Nung; Lin, Chia-Yu; Lai, Yi-Hsuan; Hu, Chih-Wei; Ho, Kuo-Chuan

    2012-06-20T23:59:59.000Z

    and its composite with Pt have also been explored in the fields of fuel cells [23-25], photovoltaics [26-28], and super-capacitors [29,30]. This study reports the preparation of a modified elec- trode and its application as a sensor for the amperometric... detection of H2O2 based on a screen-printed carbon (SPC) electrode using a composite film of PEDOT and PtNPs designated as PEDOT-PtNPs/SPC electrode. Although there have been reports on the composite film of PtNPs with PEDOT for fuel cell applications [23...

  10. TiO2-modified Ag-CuO Reactive Air Brazes for Improved Wettability on Mixed Ionic/Electronic Conductors

    SciTech Connect (OSTI)

    Hardy, John S.; Weil, K. Scott; Kim, Jin Yong Y.; Thomsen, Ed C.; Darsell, Jens T.

    2005-03-01T23:59:59.000Z

    Mixed ionic/electronic conducting perovskite oxides such as lanthanum strontium cobalt ferrite (LSCF) are strong candidates for potential use in a number of electrochemical devices, including gas separation membranes and solid oxide fuel cells (SOFC). Underlying the excitement over the these novel ceramics is the engineering challenge of effectively incorporating them into practical devices. Taking full advantage of the unique properties of advanced ceramics such as mixed conducting oxides depends in large part on being able to develop reliable joining techniques. Earlier studies have indicated that Ag-CuO reactive air braze (RAB) compositions are effective in joining to LSCF. Meanwhile, it has been found that small additions of as little as 0.5 mol% titanium oxide to Ag-CuO RAB compositions cause a dramatic increase in the wettability of RAB on many oxide ceramic surfaces. Therefore the wettabilty of Ag-CuO-TiO2 brazes on LSCF substrates will be examined and the flexural strength, microstructure, and conductivity of joints in LSCF made using Ag-CuO-TiO2 brazes will be discussed. Long-term aging effects on conductivity and microstructure will also be presented.

  11. Effects of Al2O3, B2O3, Na2O, andSiO(2) on nepheline formation in borosilicate glasses: chemical and physical correlations

    SciTech Connect (OSTI)

    Li, Hong; Hrma, Pavel R.; Vienna, John D.; Qian, Maoxu; Su, Yali; Smith, Donald E.

    2003-12-01T23:59:59.000Z

    Raman spectroscopic technique was applied to study complex borosilicate glasses to elucidate Al2O3, B2O3, Na2O, and SiO2 effects on the network structure evolution with an emphasis on the nepheline formation tendency in the glasses. An origin of the observed Raman band near 850 cm-1 in the quenched glass samples was elucidated by studying the quenched and slowly cooled samples using a variety of spectroscopic methods. The results suggested that the characteristic Raman band near 850 cm-1 was closely related to the nepheline-like nanocrystals formed in the quenched glass samples. Composition models for both the characteristic Raman band intensity and liquidus were developed. The two models provide a consistent outcome that increase in B2O3 and SiO2 decreases the Raman band intensity, or nepheline formation tendency, and liquidus, whereas increase Al2O3 and Na2O increases the Raman band intensity, or nepheline formation tendency, and liquidus temperture.

  12. An experimental investigation of the urea-water decomposition and selective catalytic reduction (SCR) of nitric oxides with urea using V2O5-WO3-TiO2 catalyst. 

    E-Print Network [OSTI]

    Johar, Jasmeet Singh

    2005-11-01T23:59:59.000Z

    Two flow reactor studies, using an electrically heated laminar flow reactor over Vanadia based (V2O5-WO3/TiO2) honeycomb catalyst, were performed at 1 atm pressure and various temperatures. The experiments were conducted ...

  13. Layered Li1+x(Ni0.425Mn0.425Co0.15)1xO2 Positive Electrode Materials for Lithium-Ion Batteries

    E-Print Network [OSTI]

    Boyer, Edmond

    and Dahn to be due to an irreversible oxygen loss.14 Ever since LiNi1/3Mn1/3Co1/3O2 material was shown

  14. Electronic and vibrational properties of ultrathin SiO2 films grown on Mo(112) S. Wendt, E. Ozensoy, T. Wei, M. Frerichs, Y. Cai, M. S. Chen, and D. W. Goodman*

    E-Print Network [OSTI]

    Goodman, Wayne

    electron spectroscopy MIES , and po- larization modulation infrared reflection absorption spectroscopy PM. The physical properties of SiO2 films near one monolayer are influenced by the Mo substrate due to the Si

  15. Stability and Electronic Properties of TiO2 Nanostructures With and Without B and D. J. Mowbray,* J. I. Martinez, J. M. Garcia Lastra, K. S. Thygesen, and K. W. Jacobsen

    E-Print Network [OSTI]

    Thygesen, Kristian

    Ved: January 8, 2009 We address one of the main challenges to TiO2 photocatalysis, namely band gap narrowing photocatalysis has been intensely researched as a possible candidate for addressing these issues. Since the first

  16. 15N2 formation and fast oxygen isotope exchange during pulsed 15N18O exposure of MnOx/CeO2

    SciTech Connect (OSTI)

    Kwak, Ja Hun; Szanyi, Janos

    2014-12-23T23:59:59.000Z

    Pulsing 15N18O onto an annealed 1% Mn16Ox/Ce16O2 catalyst resulted in very fast oxygen isotope exchange and 15N2 formation at 295 K. In the 1st 15N18O pulse, due to the presence of large number of surface oxygen defects, extensive 15N218O and 15N2 formations were observed. In subsequent pulses oxygen isotope exchange dominated as a result of highly labile oxygen in the oxide. We gratefully acknowledge the US Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy/Vehicle Technologies Program for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle.

  17. Local magnetism in the molecule-based metamagnet [Ru2(O2CMe)4]3[Cr(CN)6] probed with implanted muons

    SciTech Connect (OSTI)

    Lancaster, T. [University of Oxford; Pratt, F. L. [ISIS Facility, Rutherford Appleton Laboratory; Blundell, S. J. [University of Oxford; Steele, Andrew J. [University of Oxford; Baker, Peter J. [ISIS Facility, Rutherford Appleton Laboratory; Wright, Jack D. [University of Oxford; Fishman, Randy Scott [ORNL; Miller, Joel S. [University of Utah

    2011-01-01T23:59:59.000Z

    We present a muon-spin relaxation study of local magnetism in the molecule-based metamagnet [Ru2(O2CMe)4]3[Cr(CN)6]. We observe magnetic order with TN = 33 K, although above 25 K the sublattice spins become less rigid and a degree of static magnetic disorder is observed. The comparison of measurements in applied magnetic field with simulations allows us to understand the origin of the muon response across the metamagnetic transition and to map out the phase diagram of the material. Applied hydrostatic pressures of up to 6 kbar lead to an increase in the local magnetic field along with a complex change in the internal magnetic field distribution.

  18. Background discrimination in neutrinoless double beta decay search with $\\textrm{TeO}_{2}$ bolometers using Neganov-Luke amplified cryogenic light detectors

    E-Print Network [OSTI]

    Willers, M; Giuliani, A; Gütlein, A; Münster, A; Lanfranchi, J -C; Oberauer, L; Potzel, W; Roth, S; Schönert, S; Sivers, M v; Wawoczny, S; Zöller, A

    2014-01-01T23:59:59.000Z

    We demonstrate that Neganov-Luke amplified cryogenic light detectors with Transition Edge Sensor read-out can be applied for the background suppression in cryogenic experiments searching for the neutrinoless double beta decay of $^{130}\\text{Te}$ with $\\text{TeO}_{2}$ based bolometers. Electron and gamma induced events can be discriminated from $\\alpha$ events by detecting the Cherenkov light produced by the $\\beta$ particles emitted in the decay. We use the Cherenkov light produced by events in the full energy peak of $^{208}\\text{Tl}$ and by events from a $^{147}\\text{Sm}$ source to show that at the Q-value of the neutrinoless double beta decay of $^{130}\\text{Te}$ ($Q_{\\beta \\beta} = 2.53 \\,\\text{MeV}$), a separation of $e^{-}/\\gamma$ events from $\\alpha$ events can be achieved on an event-by-event basis with practically no reduction in signal acceptance.

  19. Neganov-Luke amplified cryogenic light detectors for the background discrimination in neutrinoless double beta decay search with TeO$_{2}$ bolometers

    E-Print Network [OSTI]

    M. Willers; F. v. Feilitzsch; A. Giuliani; A. Gütlein; A. Münster; J. -C. Lanfranchi; L. Oberauer; W. Potzel; S. Roth; S. Schönert; M. v. Sivers; S. Wawoczny; A. Zöller

    2014-11-28T23:59:59.000Z

    We demonstrate that Neganov-Luke amplified cryogenic light detectors with Transition Edge Sensor read-out can be applied for the background suppression in cryogenic experiments searching for the neutrinoless double beta decay of $^{130}\\text{Te}$ with TeO$_{2}$ based bolometers. Electron and gamma induced events can be discriminated from $\\alpha$ events by detecting the Cherenkov light produced by the $\\beta$ particles emitted in the decay. We use the Cherenkov light produced by events in the full energy peak of $^{208}\\text{Tl}$ and by events from a $^{147}\\text{Sm}$ source to show that at the Q-value of the neutrinoless double beta decay of $^{130}\\text{Te}$ ($Q_{\\beta \\beta} = 2.53 \\,\\text{MeV}$), a separation of $e^{-}/\\gamma$ events from $\\alpha$ events can be achieved on an event-by-event basis with practically no reduction in signal acceptance.

  20. Stability and symmetry breaking in a three Higgs-boson doublet model with lepton family symmetry O(2)xZ2

    E-Print Network [OSTI]

    Maniatis, M; Reyes, Carlos M

    2015-01-01T23:59:59.000Z

    With a view on explaining the current neutrino data, an extension of the Standard Model with three Higgs-boson doublets has been proposed. Imposing an O(2) x Z2 family symmetry, a neutrino mixing matrix with theta23 = pi/4 and theta13 = 0 appears in a natural way. Even though these values for the mixing matrix do not follow the recent experimental constraints, they are nevertheless a good approximation. We study the Higgs potential of this model in detail. We apply recent methods which allow for the study of any three-Higgs-boson doublet model. It turns out that for a variety of parameters the potential is stable, has the correct electroweak symmetry-breaking, and has vacuum-expectation values corresponding to the electroweak precision data.

  1. INTRODUCTION O2 Sensor (Apogee)

    E-Print Network [OSTI]

    Sparks, Donald L.

    mechanism as a crucial factor in C stabilization and sequestration. Carbon-mineral complexation is strongly of scientific publications have emphasized the importance of an organic carbon (C) -mineral complexation on the Carbon Cycle in a Mixed Land Use Watershed Funding by NSF's Earth Sciences Division (NSF EAR #0724971

  2. Mathematical Analysis of High-Temperature Co-electrolysis of CO2 and O2 Production in a Closed-Loop Atmosphere Revitalization System

    SciTech Connect (OSTI)

    Michael G. McKellar; Manohar S. Sohal; Lila Mulloth; Bernadette Luna; Morgan B. Abney

    2010-03-01T23:59:59.000Z

    NASA has been evaluating two closed-loop atmosphere revitalization architectures based on Sabatier and Bosch carbon dioxide, CO2, reduction technologies. The CO2 and steam, H2O, co-electrolysis process is another option that NASA has investigated. Utilizing recent advances in the fuel cell technology sector, the Idaho National Laboratory, INL, has developed a CO2 and H2O co-electrolysis process to produce oxygen and syngas (carbon monoxide, CO and hydrogen, H2 mixture) for terrestrial (energy production) application. The technology is a combined process that involves steam electrolysis, CO2 electrolysis, and the reverse water gas shift (RWGS) reaction. A number of process models have been developed and analyzed to determine the theoretical power required to recover oxygen, O2, in each case. These models include the current Sabatier and Bosch technologies and combinations of those processes with high-temperature co-electrolysis. The cases of constant CO2 supply and constant O2 production were evaluated. In addition, a process model of the hydrogenation process with co-electrolysis was developed and compared. Sabatier processes require the least amount of energy input per kg of oxygen produced. If co-electrolysis replaces solid polymer electrolyte (SPE) electrolysis within the Sabatier architecture, the power requirement is reduced by over 10%, but only if heat recuperation is used. Sabatier processes, however, require external water to achieve the lower power results. Under conditions of constant incoming carbon dioxide flow, the Sabatier architectures require more power than the other architectures. The Bosch, Boudouard with co-electrolysis, and the hydrogenation with co-electrolysis processes require little or no external water. The Bosch and hydrogenation processes produce water within their reactors, which aids in reducing the power requirement for electrolysis. The Boudouard with co-electrolysis process has a higher electrolysis power requirement because carbon dioxide is split instead of water, which has a lower heat of formation. Hydrogenation with co-electrolysis offers the best overall power performance for two reasons: it requires no external water, and it produces its own water, which reduces the power requirement for co-electrolysis.

  3. Stereo-Active Lone-Pair Control on the Ferromagnetic Behavior in VO(SeO2OH)2:A new acentric ferromagnetic material

    SciTech Connect (OSTI)

    Kim, Sang-Hwan [University of Houston, Houston; Yeon, J [University of Houston, Houston; Safa-Sefat, Athena [ORNL; Mandrus, David [ORNL; Halasyamani, P Shiv [University of Houston, Houston

    2010-01-01T23:59:59.000Z

    A new acentric ferromagnetic material, VO(SeO{sub 2}OH){sub 2}, has been synthesized and characterized by single crystal X-ray diffraction, second harmonic generation (SHG), and magnetization measurements. The crystal structure of VO(SeO{sub 2}OH){sub 2} consists of linear chains of corner-shared V{sup 4+}O{sub 6} octahedra that are connected by SeO{sub 2}OH groups. The material exhibits a weak SHG efficiency, comparable to {alpha}-SiO{sub 2}, and a ferromagnetic transition (T{sub C}) at 2.5 K with a saturated magnetic moment of 1.09 {mu}B per formula unit ({mu}B/FU). The origin of the ferromagnetism is explained by the suppression of the antiferromagnetic superexchange (SE) and supersuper-exchange (SSE) interactions in the intra-chain and inter-chain magnetic interactions, respectively. In addition, using first principles density functional theory (DFT) calculations, we show that the SSE interactions depend on the O(2)-Se{sup 4+}-O(3) angle. As we demonstrate, the stereoactive lone-pair on Se{sup 4+} is the driving force for the inter-chain ferromagnetic interactions.

  4. Effects of Al2O3, B2O3, Na2O, and SiO2 on nepheline formation in borosilicate glasses: chemical and physical correlations

    SciTech Connect (OSTI)

    Li, Hong; Hrma, Pavel R.; Vienna, John D.; Qian, Maoxu; Su, Yali; Smith, Donald E.

    2003-06-01T23:59:59.000Z

    Raman spectroscopy was applied to complex sodium alumino-borosilicate glasses that precipitate nepheline as their primary phase. The main focus was on the Raman band at 850 cm-1 wavenumber observed in quenched glasses. Based on the literature, the 850 cm-1 band was assigned to AlIV-O-Si units in which tetrahedral AlIV is substituted for Si in the network, creating[AlO4/2]- anions that are charge-balanced by Na+ cations. The same glasses with various temperature histories were examined with optical microscopy, scanning electron microscopy and transmission electronic microscopy. The results indicated that the 850 cm-1 Raman band was associated with nanocrystals that formed in the melts and were preserved in the quenched samples. The chemistry of these nanocrystals resembled nepheline. Models relating the intensity of the Raman band at 850 cm-1 and the liquidus temperature (TL) to glass composition revealed that a relationship exists between these two properties. An increase in B2O3 and Si O2 decreased the Raman band intensity and the TL, whereas an increase in Al2O3 and Na2O increased both properties. These effects were attributed to the influence of various oxides on the Na+[AlO4/2]- activity in the melt.

  5. CUORE: An Experiment to Investigate for Neutrinoless Double Beta Decay by Cooling 750 kg of TeO2 Crystals at 10mK

    SciTech Connect (OSTI)

    Beeman, J.; Dolinski, M.; Gutierrez, T. D.; Maruyama, R.; Smith, A. R.; Xu, N. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Haller, E. E. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Dep. of Material Science and Engineering, University of California, Berkeley CA 94720 (United States); Giuliani, A.; Pedretti, M.; Sangiorgio, S. [Dipartimento di Scienze Chi., Fis. e Mat. dell'Universita dell'Insubria, Sez. INFN di Milano, 22100 Como (Italy); Barucci, M.; Olivieri, E.; Risegari, L.; Ventura, G. [Dipartimento di Fisica dell'Universita di Firenze, sez. INFN di Firenze, 50125 Florence (Italy); Balata, M.; Bucci, C.; Nisi, S. [Laboratori Nazionali del Gran Sasso, INFN, 67010 Assergi (L'Aquila) (Italy); Palmieri, V. [Laboratori Nazionali di Legnaro INFN, Via Romea 4, 35020 Legnaro (Padova) (Italy); Waard, A. de [Kamerlingh Onnes Laboratory, Leiden University, 2300 RA Leiden (Netherlands); Norman, E. B. [Lawrence Livermore National Laboratory, Livermore, California, CA 94550 (United States)] (and others)

    2006-09-07T23:59:59.000Z

    CUORE (Cryogenic Underground Observatory for Rare Events) is an experiment proposed to infer the effective Majorana mass of the electron neutrino from measurements on neutrinoless double beta decay (0{nu}DBD). The goal of CUORE is to achieve a background rate in the range 0.001 to 0.01 counts/keV/kg/y at the 0{nu}DBD transition energy of 130Te (2528 keV). The proposed experiment, to be mounted in the underground Gran Sasso INFN National Laboratory, Italy, is realized by cooling about 1000 TeO2 bolometers, of 750 g each, at a temperature of 10mK. We will describe the experiment, to be cooled by an extremely powerful dilution refrigerator, operating with no liquid helium, and the main experimental features designed to assure the predicted sensitivity. We present moreover the last results of a small scale (40.7 kg) 0{nu}DBD experiment carried on in the Gran Sasso Laboratory (CUORICINO)

  6. Structural Underpinnings of the Enhanced Cycling Stability upon Al-Substitution in LiNi0.45Mn0.45Co0.1-yAlyO2 Positive Electrode Materials for Li-ion Batteries

    E-Print Network [OSTI]

    Conry, Thomas E.

    2013-01-01T23:59:59.000Z

    materials for Li-ion batteries Thomas E. Conry, a,b Apurvamaterials in Li-ion batteries. Synchrotron-based high-materials for Li-ion batteries. LiNi z Mn z Co 1-2z O 2 (NMC

  7. An experimental investigation of the urea-water decomposition and selective catalytic reduction (SCR) of nitric oxides with urea using V2O5-WO3-TiO2 catalyst.

    E-Print Network [OSTI]

    Johar, Jasmeet Singh

    2005-11-01T23:59:59.000Z

    ) stream. The decomposition experiments were conducted with a number of oxygen (O2) compositions (0, 1, 10, and 15%) over the temperature range of 227oC to 477oC. The study showed ammonia (NH3), carbon-dioxide (CO2) and nitric oxide (NO) as the major...

  8. 6090 Chem. Commun., 2010, 46, 60906092 This journal is c The Royal Society of Chemistry 2010 Porphyrin sensitized solar cells: TiO2 sensitization with a p-extended

    E-Print Network [OSTI]

    been synthesized and successfully applied to dye-sensitized solar cells with a power conversion the conditions employed here. Dye-sensitized solar cells (DSSCs) have attracted much attention as promising Porphyrin sensitized solar cells: TiO2 sensitization with a p-extended porphyrin possessing two anchoring

  9. This journal is c The Royal Society of Chemistry 2010 Chem. Commun., 2010, 46, 73497351 7349 Self-assembled Ni/TiO2 nanocomposite anodes synthesized via electroless

    E-Print Network [OSTI]

    Larson-Prior, Linda

    -assembled Ni/TiO2 nanocomposite anodes synthesized via electroless plating and atomic layer deposition-binding affinity in electroless plating reactions. As a result, self-assembled metallic nanorods can be fabricated advantage of the proposed structure lies in the self-assembly of the viral materials. Nickel- coated TMV can

  10. Qualitative Aspects of the Solutions of a Mathematical Model for the Dynamic Analysis of the Reversible Chemical Reaction SO2(g)+1/2O2(g)SO3(g) in a Catalytic Reactor

    E-Print Network [OSTI]

    Angulo Wilfredo; Contreras Joyne

    2014-12-19T23:59:59.000Z

    We present some qualitative aspects concerning the solution to the mathematical model describing the dynamical behavior of the reversible chemical reaction SO2(g)+1/2O2(g)SO3(g) carried out in a catalytic reactor used in the process of sulfuric acid production.

  11. Strain partition of SiSiGe and SiO2 SiGe on compliant substrates Center for Photonics and Optoelectronic Materials and Department of Electrical Engineering,

    E-Print Network [OSTI]

    Duffy, Thomas S.

    of crystalline Si and amorphous SiO2 deposited on crystalline SiGe on a compliant viscous borophosphorosilicate BPSG glass has been observed. Pseudomorphic epitaxial Si was deposited on SiGe films, which were fabricated on BPSG by wafer bonding and the Smart-cut® process. The strains in SiGe and Si films were found

  12. TiO2 Nanotube Arrays Annealed in N2 for Efficient Lithium-Ion Intercalation Dawei Liu, Peng Xiao,, Yunhuai Zhang,, Betzaida B. Garcia, Qifeng Zhang, Qing Guo,|

    E-Print Network [OSTI]

    Cao, Guozhong

    -ion batteries are becoming more and more popular and in use daily, the traditional anode of graphite in lithium and rutile TiO2 have also been studied as an intercalation host in lithium-ion batteries.9­12 As lithium- ion batteries is now facing a big challenge to its service as the safety issues incurred during its

  13. Improved thermal stability of LiCoO2 by nanoparticle AlPO4 coating with respect to spinel Li1:05Mn1:95O4

    E-Print Network [OSTI]

    Cho, Jaephil

    secondary batteries has rapidly expanded due to their applicability to mobile electron- ics batteries use LiCoO2 as a cathode material due to the higher volumetric energy density and excel- lent, resulting in oxygen generation [7]. In addition, the deposited lithium on the graphite anode increases

  14. Stabilizing contributions of sulfur-modified nucleotides: crystal structure of a DNA duplex with 2'-O-[2-(methoxy)ethyl]-2-thiothymidines

    SciTech Connect (OSTI)

    Diop-Frimpong, Benjamin; Prakash, Thazha P.; Rajeev, Kallanthottathil G.; Manoharan, Muthiah; Egli, Martin (Isis Pharm.); (Alnylam Pharm.); (Vanderbilt)

    2010-03-05T23:59:59.000Z

    Substitution of oxygen atoms by sulfur at various locations in the nucleic acid framework has led to analogs such as the DNA phosphorothioates and 4'-thio RNA. The phosphorothioates are excellent mimics of DNA, exhibit increased resistance to nuclease degradation compared with the natural counterpart, and have been widely used as first-generation antisense nucleic acid analogs for applications in vitro and in vivo. The 4'-thio RNA analog exhibits significantly enhanced RNA affinity compared with RNA, and shows potential for incorporation into siRNAs. 2-Thiouridine (s{sup 2}U) and 5-methyl-2-thiouridine (m{sup 5}s{sup 2}U) are natural nucleotide analogs. s{sup 2}U in tRNA confers greater specificity of codon-anticodon interactions by discriminating more strongly between A and G compared with U. 2-Thio modification preorganizes the ribose and 2'-deoxyribose sugars for a C3'-endo conformation, and stabilizes heteroduplexes composed of modified DNA and complementary RNA. Combination of the 2-thio and sugar 2'-O-modifications has been demonstrated to boost both thermodynamic stability and nuclease resistance. Using the 2'-O-[2-(methoxy)ethyl]-2-thiothymidine (m{sup 5}s{sup 2}Umoe) analog, we have investigated the consequences of the replacement of the 2-oxygen by sulfur for base-pair geometry and duplex conformation. The crystal structure of the A-form DNA duplex with sequence GCGTAT*ACGC (T* = m{sup 5}s{sup 2}Umoe) was determined at high resolution and compared with the structure of the corresponding duplex with T* = m{sup 5}Umoe. Notable changes as a result of the incorporation of sulfur concern the base-pair parameter 'opening', an improvement of stacking in the vicinity of modified nucleotides as measured by base overlap, and a van der Waals interaction between sulfur atoms from adjacent m{sup 5}s{sup 2}Umoe residues in the minor groove. The structural data indicate only minor adjustments in the water structure as a result of the presence of sulfur. The observed small structural perturbations combined with the favorable consequences for pairing stability and nuclease resistance (when combined with 2'-O-modification) render 2-thiouracil-modified RNA a promising candidate for applications in RNAi.

  15. Lithium-Reactive Co3,,PO4...2 Nanoparticle Coating on High-Capacity LiNi0.8Co0.16Al0.04O2 Cathode Material

    E-Print Network [OSTI]

    Cho, Jaephil

    Lithium-Reactive Co3,,PO4...2 Nanoparticle Coating on High-Capacity LiNi0.8Co0.16Al0.04O2 Cathode 2 nanoparticle coating. As opposed to conventional coating methods, in which the coating material did not react with LiOH and Li2CO3 impurities dissolved from the cathode, the Co3 PO4 2 coating

  16. Improving high-capacity Li1.2Ni0.15Mn0.55Co0.1O2-based lithium-ion cells by modifiying the positive electrode with alumina

    E-Print Network [OSTI]

    Spila, Timothy P.

    and EVs), they must meet a range of stringent criteria: for instance, energy densities high enoughImproving high-capacity Li1.2Ni0.15Mn0.55Co0.1O2-based lithium-ion cells by modifiying the positive-ion Atomic layer deposition Al2O3 Coating Secondary ion mass spectrometry Layered oxide a b s t r a c

  17. Stephan Klemme Hugh St.C. O'Neill The reaction MgCr2O4 + SiO2 = Cr2O3 + MgSiO3 and the free energy

    E-Print Network [OSTI]

    bar and 298 K (J molA1 ) DG Gibbs free energy change for a reaction among pure end membersStephan Klemme á Hugh St.C. O'Neill The reaction MgCr2O4 + SiO2 = Cr2O3 + MgSiO3 and the free energy of formation of magnesiochromite (MgCr2O4) Received: 9 May 1997 / Accepted: 28 July 1997 Abstract

  18. Storage Characteristics of LiNi0.8Co0.1+xMn0.1-xO2 (x = 0, 0.03, and 0.06) Cathode Materials for Lithium Batteries

    E-Print Network [OSTI]

    Cho, Jaephil

    Storage Characteristics of LiNi0.8Co0.1+xMn0.1-xO2 (x = 0, 0.03, and 0.06) Cathode Materials for Lithium Batteries Junho Eom,a Min Gyu Kim,b and Jaephil Choa, *,z a Department of Applied Chemistry for 15 h. Using these powders, their storage charac- teristics upon exposure to air and electrolytes

  19. MS Exam, Spring 2014, Solid State Electronics (ECE 103) 5. (15 points, 3 points each) 1. The energy band diagram for a p-Si/SiO2/n-Si capacitor

    E-Print Network [OSTI]

    California at San Diego, University of

    MS Exam, Spring 2014, Solid State Electronics (ECE 103) 5. (15 points, 3 points each) 1. The energy band diagram for a p-Si/SiO2/n-Si capacitor (SOS-C) under flat-band conditions is given below. The SOS to the device. (c) Same as (b) except now a large negative voltage is applied to the gate. #12;MS Exam, Spring

  20. ZnO-Al2O3 and ZnO-TiO2 Core-Shell Nanowire Dye-Sensitized Solar Cells Matt Law,, Lori E. Greene,, Aleksandra Radenovic, Tevye Kuykendall,,

    E-Print Network [OSTI]

    Yang, Peidong

    ZnO-Al2O3 and ZnO-TiO2 Core-Shell Nanowire Dye-Sensitized Solar Cells Matt Law,,§ Lori E. Greene the construction and performance of dye-sensitized solar cells (DSCs) based on arrays of ZnO nanowires coated loadings through an increase in nanowire array surface area. Introduction Dye-sensitized solar cells (DSCs

  1. A Reversible Structural Interconversion Involving [M(H2pdc)2(H2O)2] 2H2O (M Mn, Fe, Co, Ni, Zn, H3pdc 3,5-pyrazoledicarboxylic acid) and the Role

    E-Print Network [OSTI]

    Li, Jing

    A Reversible Structural Interconversion Involving [M(H2pdc)2(H2O)2] ´ 2H2O (M Mn, Fe, Co, Ni, Zn, H3pdc 3,5-pyrazoledicarboxylic acid) and the Role of A Reactive Intermediate [Co(H2pdc)2] Long Pan, Nancy Ching, Xiaoying Huang, and Jing Li*[a] Abstract: A new type of hydrogen bonded networks [M(H2pdc)2

  2. Hydrogen donors in SnO2 studied by infrared spectroscopy and first-principles calculations W. M. Hlaing Oo,1 S. Tabatabaei,1 M. D. McCluskey,1,* J. B. Varley,2 A. Janotti,3 and C. G. Van de Walle3,

    E-Print Network [OSTI]

    McCluskey, Matthew

    Hydrogen donors in SnO2 studied by infrared spectroscopy and first-principles calculations W. M; revised manuscript received 8 October 2010; published 3 November 2010 Hydrogen is a potentially important source of n-type conductivity in oxide materials. We have investigated hydrogen in tin oxide SnO2

  3. The Impact of Aluminum and Iron Substitution on the Structure and Electrochemistry of Li[Ni0.4Co0.2-yMyMn0.4]O2 Materials

    SciTech Connect (OSTI)

    WIlcox, James D.; Rodriguez, Efrain E.; Doeff, Marca M.

    2009-07-23T23:59:59.000Z

    Li[Ni0.4Co0.2-yMyMn0.4]O2 (0<_y<_0.2) (M=Al) and Li[Ni0.4Co0.15Fe0.05Mn0.4]O2 compounds were prepared in order to investigate the effect of replacement of all or part of the cobalt on the structural and electrochemical properties. The impact of substitution on the structure has been examined by both x-ray and neutron diffraction experiments. The incorporation of aluminum has minimal effect on the anti-site defect concentration, but leads to structural changes that affect electrochemical performance. The most important effect is an opening of the lithium slab dimension upon substitution, which results in improved rate performance compared to the parent compound. In contrast, the lithium slab dimension is not affected by iron substitution and no rate enhancement effect is observed. The cycling stability of aluminum containing materials is superior to both the parent material and iron-substituted materials.

  4. Structure and Electrochemistry of LiNi1/3Co1/3-yMyMn1/3O2 (M=Ti, Al, Fe) Positive Electrode Materials

    SciTech Connect (OSTI)

    Wilcox, James; Patoux, Sebastien; Doeff, Marca

    2009-01-14T23:59:59.000Z

    A series of materials based on the LiNi1/3Co1/3-yMyMn1/3O2 (M = Ti,Al,Fe) system has been synthesized and examined structurally and electrochemically. It is found that the changes in electrochemical performance depend highly on the nature of the substituting atom and its effect on the crystal structure. Substitution with small amounts of Ti4+ (y = 1/12) leads to the formation of a high-capacity and high-rate positive electrode material. Iron substituted materials suffer from an increased antisite defect concentration and exhibit lower capacities and poor rate capabilities. Single-phase materials are found for LiNi1/3Co1/3-yAlyMn1/3O2 when y<_ 1/4 and all exhibit decreased capacities when cycled to 4.3 V. However, an increase in rate performance and cycle stability upon aluminum substitution is correlated with an improved lamellar structure.

  5. Characterization and Electrochemical Performance of SubstitutedLiNi0.4Co0.2-yAlyMn0.4O2 (0<_y<_0.2) Cathode Materials

    SciTech Connect (OSTI)

    Wilcox, James D.; Doeff, Marca M.

    2007-11-28T23:59:59.000Z

    A complete series of LiNi0.4Co0.2-yAlyMn0.4O2 (0<_y<_0.2) materials have been synthesized and investigated as cathode materials for lithium ion batteries. When cycled between 2.0 and 4.3 V vs. Li/Li+ at a current density of 0.1 mA/cm2, stable capacities of ~;;160 mAh/g for y=0 to ~;;110 mAh/g for y=0.2 are achieved. Upon increasing the current density, it is found that all materials containing aluminum show reduced polarization and improved rate performance. The optimal performance at all current densities was found for the compound with y=0.05. The effect of aluminumsubstitution on the crystal structure of the host is discussed.

  6. January 2013aMErICan METEOrOLOGICaL SOCIETy | 25 AffiliAtions: KucharsKi and Farneti--The Abdus Salam

    E-Print Network [OSTI]

    Kang, In-Sik

    Korea; Feudale--OSMER Osservatorio Meteorologico Regionale dell'ARPA Friuli Venezia Giulia, Visco, Italy-siK Kang, and laura Feudale processes that allows realistic and fast climate simula

  7. Structural Changes and Thermal Stability of Charged LiNix Mny CozO2 Cathode Materials Studied by Combined In Situ Time-Resolved XRD and Mass Spectroscopy

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

    Bak, Seong-Min; Hu, Enyuan; Zhou, Yongning; Yu, Xiqian; Senanayake, Sanjaya D.; Cho, Sung-Jin; Kim, Kwang-Bum; Chung, Kyung Yoon; Yang, Xiao-Qing; Nam, Kyung-Wan

    2014-12-24T23:59:59.000Z

    Thermal stability of charged LiNixMnyCozO2 (NMC, with x + y + z = 1, x:y:z = 4:3:3 (NMC433), 5:3:2 (NMC532), 6:2:2 (NMC622), and 8:1:1 (NMC811)) cathode materials is systematically studied using combined in situ time- resolved X-ray diffraction and mass spectroscopy (TR-XRD/MS) techniques upon heating up to 600 °C. The TR-XRD/MS results indicate that the content of Ni, Co, and Mn significantly affects both the structural changes and the oxygen release features during heating: the more Ni and less Co and Mn, the lower the onset temperature of the phase transition (i.e., thermal decomposition) and the larger amount of oxygenmore »release. Interestingly, the NMC532 seems to be the optimized composition to maintain a reasonably good thermal stability, comparable to the low-nickel-content materials (e.g., NMC333 and NMC433), while having a high capacity close to the high-nickel-content materials (e.g., NMC811 and NMC622). The origin of the thermal decomposition of NMC cathode materials was elucidated by the changes in the oxidation states of each transition metal (TM) cations (i.e., Ni, Co, and Mn) and their site preferences during thermal decomposition. It is revealed that Mn ions mainly occupy the 3a octahedral sites of a layered structure (R3?-m) but Co ions prefer to migrate to the 8a tetrahedral sites of a spinel structure (Fd3-m) during the thermal decomposition. Such element-dependent cation migration plays a very important role in the thermal stability of NMC cathode materials. The reasonably good thermal stability and high capacity characteristics of the NMC532 composition is originated from the well-balanced ratio of nickel content to manganese and cobalt contents. This systematic study provides insight into the rational design of NMC-based cathode materials with a desired balance between thermal stability and high energy density.« less

  8. FeO-containing K-Na-rich silicate (`KNSF': SiO2 64.3 wt%, K2O 18.6 wt%, Na2O 12.4 wt%, FeO 4.6 wt%) with a low melting temperature. The experiments at the Australian

    E-Print Network [OSTI]

    Waxman, David

    FeO-containing K-Na-rich silicate (`KNSF': SiO2 64.3 wt%, K2O 18.6 wt%, Na2O 12.4 wt%, FeO 4.6 wt and equilibrated with the FeO- containing K-Na-rich silicate. The silicate material was prepared from a mixture drilled out of the KNSF silicate glass and were inserted into capsules fabricated from the Pd90Fe10 and Pt

  9. Phase segregation in binary SiO2/TiO2 and SiO2/Fe2O3 nanoparticle aerosols formed in a premixed flame

    E-Print Network [OSTI]

    Zachariah, Michael R.

    the application. For example, ap- plications such as superparamagnetic powders for use in magnetic refrigeration technology require dispersion of small domains of the magnetic species in a nonmagnetic matrix.11 Other

  10. Catalytic H2O2 decomposition on palladium surfaces

    E-Print Network [OSTI]

    Salinas, S. Adriana

    1998-01-01T23:59:59.000Z

    The catalytic decomposition of H?O? at smooth single-crystal and polycrystalline palladium surfaces that had been subjected to various surface modifications has been studied. Monolayer and submonolayer coverages of I, Br and Cl adsorbates were used...

  11. ORIGINAL PAPER Rutile/TiO2II phase equilibria

    E-Print Network [OSTI]

    Zhang, Youxue

    ­10 GPa. The phase diagram proposed by Dachille et al. (1968) was criticized by Jamieson and Olinger (1969

  12. ar xe o2: Topics by E-print Network

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

    stellar decay rates of 128I and only marginally affected by the specific stellar neutron flux. For this reason it represents an important test for He-shell burning in AGB...

  13. Decreased Ability to Carry O2 to Tissues Erythrocyte Loss

    E-Print Network [OSTI]

    ;9/16/2013 9 DREPANOCYTES Sickle Cells, Elongated Crescent Shaped with Pointed Ends ­ Sickle Cell Anemia

  14. MODELING SiO 2 STRESS RELAXATION AND STRESS

    E-Print Network [OSTI]

    Dunham, Scott

    on oxidation kinetics. Conservation of mass, momentum balance, and the transport equation with the appropriate by the Navier­Stokes equation describing a compressible viscous (Voigt visco­elastic) material. The oxidation, the momentum balance is described by Navier­Stokes equations as: ae( @V @t + (V : r)V ) = @oe @x ; (2) where oe

  15. Transient Mobility of Oxygen Adatoms upon O2 Dissociation on...

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

    only at the bridging oxygen vacancies, with one O atom healing a vacancy and other O atom bonding at the neighboring Ti site as an adatom. Majority (81%) of O adatoms are found...

  16. Small, Inexpensive Combined NOx Sensor and O2 Sensor

    SciTech Connect (OSTI)

    W. N. Lawless; C. F. Clark, Jr.

    2008-09-08T23:59:59.000Z

    It has been successfully demonstrated in this program that a zirconia multilayer structure with rhodium-based porous electrodes performs well as an amperometric NOx sensor. The sensitivity of the sensor bodies operating at 650 to 700 C is large, with demonstrated current outputs of 14 mA at 500 ppm NOx from sensors with 30 layers. The sensor bodies are small (4.5 x 4.2 x 3.1 mm), rugged, and inexpensive. It is projected the sensor bodies will cost $5 - $10 in production. This program has built on another successful development program for an oxygen sensor based on the same principles and sponsored by DOE. This oxygen sensor is not sensitive to NOx. A significant technical hurdle has been identified and solved. It was found that the 100% Rh electrodes oxidize rapidly at the preferred operating temperatures of 650 - 700 C, and this oxidation is accompanied by a volume change which delaminates the sensors. The problem was solved by using alloys of Rh and Pt. It was found that a 10%/90% Rh/Pt alloy dropped the oxidation rate of the electrodes by orders of magnitude without degrading the NOx sensitivity of the sensors, allowing long-term stable operation at the preferred operating temperatures. Degradation in the sensor output caused by temperature cycling was identified as a change in resistance at the junction between the sensor body and the external leads attached to the sensor body. The degradation was eliminated by providing strong mechanical anchors for the wire and processing the junctions to obtain good electrical bonds. The NOx sensors also detect oxygen and therefore the fully-packaged sensor needs to be enclosed with an oxygen sensor in a small, heated zirconia chamber exposed to test gas through a diffusion plug which limits the flow of gas from the outside. Oxygen is pumped from the interior of the chamber to lower the oxygen content and the combination of measurements from the NOx and oxygen sensors yields the NOx content of the gas. Two types of electronic control units were designed and built. One control unit provides independent constant voltages to the NOx and oxygen sensors and reads the current from them (that is, detects the amount of test gas present). The second controller holds the fully-assembled sensor at the desired operating temperature and controllably pumps excess oxygen from the test chamber. While the development of the sensor body was a complete success, the development of the packaging was only partially successful. All of the basic principles were demonstrated, but the packaging was too complex to optimize the operation within the resources of the program. Thus, no fully-assembled sensors were sent to outside labs for testing of cross-sensitivities, response times, etc. Near the end of the program, Sensata Technologies of Attleboro, MA tested the sensor bodies and confirmed the CeramPhysics measurements as indicated in the following attached letter. Sensata was in the process of designing their own packaging for the sensor and performing cross-sensitivity tests when they stopped all sensor development work due to the automotive industry downturn. Recently Ceramatec Inc. of Salt Lake City has expressed an interest in testing the sensor, and other licensing opportunities are being pursued.

  17. Small, Inexpensive Combined NOx and O2 Sensor

    SciTech Connect (OSTI)

    W. Lawless; C. Clark

    2008-09-01T23:59:59.000Z

    It has been successfully demonstrated in this program that a zirconia multilayer structure with rhodium-based porous electrodes performs well as an amperometric NO{sub x} sensor. The sensitivity of the sensor bodies operating at 650 to 700 C is large, with demonstrated current outputs of 14 mA at 500 ppm NO{sub x} from sensors with 30 layers. The sensor bodies are small (4.5 x 4.2 x 3.1 mm), rugged, and inexpensive. It is projected the sensor bodies will cost $5-$10 in production. This program has built on another successful development program for an oxygen sensor based on the same principles and sponsored by DOE. This oxygen sensor is not sensitive to NO{sub x}. A significant technical hurdle has been identified and solved. It was found that the 100% Rh electrodes oxidize rapidly at the preferred operating temperatures of 650-700 C, and this oxidation is accompanied by a volume change which delaminates the sensors. The problem was solved by using alloys of Rh and Pt. It was found that a 10%/90% Rh/Pt alloy dropped the oxidation rate of the electrodes by orders of magnitude without degrading the NO{sub x} sensitivity of the sensors, allowing long-term stable operation at the preferred operating temperatures. Degradation in the sensor output caused by temperature cycling was identified as a change in resistance at the junction between the sensor body and the external leads attached to the sensor body. The degradation was eliminated by providing strong mechanical anchors for the wire and processing the junctions to obtain good electrical bonds. The NO{sub x} sensors also detect oxygen and therefore the fully-packaged sensor needs to be enclosed with an oxygen sensor in a small, heated zirconia chamber exposed to test gas through a diffusion plug which limits the flow of gas from the outside. Oxygen is pumped from the interior of the chamber to lower the oxygen content and the combination of measurements from the NO{sub x} and oxygen sensors yields the NO{sub x} content of the gas. Two types of electronic control units were designed and built. One control unit provides independent constant voltages to the NOx and oxygen sensors and reads the current from them (that is, detects the amount of test gas present). The second controller holds the fully-assembled sensor at the desired operating temperature and controllably pumps excess oxygen from the test chamber. While the development of the sensor body was a complete success, the development of the packaging was only partially successful. All of the basic principles were demonstrated, but the packaging was too complex to optimize the operation within the resources of the program. Thus, no fully-assembled sensors were sent to outside labs for testing of cross-sensitivities, response times, etc. Near the end of the program, Sensata Technologies of Attleboro, MA tested the sensor bodies and confirmed the CeramPhysics measurements as indicated in the following attached letter. Sensata was in the process of designing their own packaging for the sensor and performing cross-sensitivity tests when they stopped all sensor development work due to the automotive industry downturn. Recently Ceramatec Inc. of Salt Lake City has expressed an interest in testing the sensor, and other licensing opportunities are being pursued.

  18. Highly-Selective and Reversible O2 Binding 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: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645 3,625 1,006 492 742EnergyOnItem NotEnergy,ARMFormsGasReleaseSpeechesHallNot Logged3Education

  19. Low Cost TiO2 Nanoparticles - Energy Innovation Portal

    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: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOEThe Bonneville PowerCherries 82981-1cnHigh SchoolIn12electron 9 5LetLooking5investsLouisPrepared: 10/28/09

  20. Photoinduced electron transfer in perylene-TiO2 nanoassemblies

    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: Alternative1 First Use of Energy for All Purposes (Fuel and Nonfuel), 2002; Level: National5Sales for4,645U.S. DOE Office of Science (SC)IntegratedSpeeding accessPeptoid NanosheetsStudying thePhotoinduced electron transfer

  1. Compact Potentiometric O2/NOx Sensor | Department of Energy

    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 DataDepartment of Energy Your Density Isn't Your Destiny: Theof"Wave the WhiteNational| DepartmentCommunities WHAT:Commute1 DOE10

  2. Physisorption of N2, O2, and CO on Fully Oxidized TiO2(110)....

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

    equal (0.75 ± 0.05) and approximately independent of coverage suggesting that adsorption occurs via a precursor mediated mechanism. Excluding multilayer coverages, the TPD...

  3. Large area direct nanoimprinting of SiO2 TiO2 gel gratings for optical applications

    E-Print Network [OSTI]

    have been known as an economical and quick way to obtain artificial ceramics with engineered properties optical lithography. After exposure, development, electron- beam evaporation of chromium Cr , and lift off

  4. Measurements and analysis of CO and O2 emissions in CH4/CO2/O2 flames

    E-Print Network [OSTI]

    Lieuwen, Timothy C.

    accommodate carbon dioxide capture and sequestration. Oxy-fuel combustion, where the fuel is combusted in oxygen diluted with steam or CO2, is one promising approach for post-combustion carbon capture Inc. All rights reserved. Keywords: Oxy-fuel; Carbon dioxide; Carbon capture; Carbon monoxide; Oxygen

  5. Catalytic epoxidation of propene with H2O-O2 reactants on Au/TiO2

    SciTech Connect (OSTI)

    Ojeda, Manuel; Iglesia, Enrique

    2008-11-05T23:59:59.000Z

    Au/TiO{sub 2} catalysts form hydroperoxy species from H{sub 2}O-O{sub 2} mixtures at near-ambient temperatures. These species can be used in the selective epoxidation of propene to propylene oxide.

  6. TiO2-based sensor arrays modeled with nonlinear regression analysis for simultaneously determining CO and O2

    E-Print Network [OSTI]

    Dutta, Prabir K.

    ; Combustion exhaust monitoring; Emissions monitoring 1. Introduction High temperature combustion processes require the com- plete conversion of hydrocarbons to H2O and CO2 for maximum efficiency [1]. These processes are done with a controlled amount of fuel and air to maximize output and minimize emissions [1

  7. Power Burst Facility: U(18)O2-CaO-ZrO2 Fuel Rods in Water

    SciTech Connect (OSTI)

    Jose Ignacio Marquez Damian; Alexis Weir; Valeria L. Putnam; John D. Bess

    2009-09-01T23:59:59.000Z

    The Power Burst Facility (PBF) reactor operated from 1972 to 1985 on the SPERT Area I of the Idaho National Laboratory, then known as Nuclear Reactor Test Station. PBF was designed to provide experimental data to aid in defining thresholds for and modes of failure under postulated accident conditions. PBF reactor startup testing began in 1972. This evaluation focuses on two operational loading tests, chronologically numbered 1 and 2, published in a startup-test report in 1974 [1]. Data for these tests was used by one of the authors to validate a MCNP model for criticality safety purposes [2]. Although specific references to original documents are kept in the text, all the reactor parameters and test specific data presented here was adapted from that report. The tests were performed with operational fuel loadings, a stainless steel in-pile tube (IPT) mockup, a neutron source, four pulse chambers, two fission chambers, and one ion chamber. The reactor's four transition rods (TRs) and control rods (CRs) were present but TR boron was completely withdrawn below the core and CR boron was partially withdrawn above the core. Test configurations differ primarily in the number of shim rods, and consequently the number of fuel rods included in the core. The critical condition was approached by incrementally and uniformly withdrawing CR boron from the core. Based on the analysis of the experimental data and numerical calculations, both experiments are considered acceptable as criticality safety benchmarks.

  8. Hole Trapping at Surfaces of mZrO2 and mHfO2 Nanocrystals. |...

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

    surface. These fundamental results are relevant to mechanisms of water oxidation, photocatalysis, contact charging, and photodesorption. Citation: Wolf MJ, KP Mckenna, and AL...

  9. Photocatalytic reduction of methylene blue by TiO2 nanotube arrays: effects of TiO2 crystalline phase

    E-Print Network [OSTI]

    Kang, Xiongwu; Chen, Shaowei

    2010-01-01T23:59:59.000Z

    N, Pelizzetti E (1989) Photocatalysis: fundamentals andPhotoelectrochemistry, photocatalysis, and photoreactors:performance. Introduction Photocatalysis of a chemical

  10. 1 | P a g e Raspberry Pi Camp Camp: Raspberry Pi

    E-Print Network [OSTI]

    Seldin, Jonathan P.

    to DVI RCPT 1 - iCan Fancy UFO set w/4 USB ports Donations Wanted If you have any old electronic toys

  11. Effect of pressure on liquid-liquid miscibility gaps: A case study of the systems CaO-SiO2, MgO-SiO2, and CaMgSi2O6-SiO2

    E-Print Network [OSTI]

    Long, Bernard

    candidates to develop immiscibility at high pressures. INDEX TERMS: 3630 Mineralogy and Petrology: Experimental mineralogy and petrology; 3640 Mineralogy and Petrology: Igneous petrology; 3672 Mineralogy and Petrology: Planetary mineralogy and petrology (5410); KEYWORDS: immiscibility, high pressure, silicate

  12. DNA Cleavage by Photogenerated Rh2(O2CCH3)4(H2O)2 Patty K.-L. Fu, Patricia M. Bradley, and Claudia Turro*

    E-Print Network [OSTI]

    Turro, Claudia

    ,8-anthraquinone disulfonate (AQ2-) was utilized,17 whose negative charge precludes its binding to the polyanionic

  13. PVP-Assisted ZrO2 coating on LiMn2O4 spinel cathode nanoparticles prepared by MnO2 nanowire templates

    E-Print Network [OSTI]

    Cho, Jaephil

    [5­10]. Although Li-ion batteries are attractive power-storage devices that have high energy density dur- ing storage and cycling at elevated temperatures [1,2]. Capacity fade upon cycling depends active material. However, enhanced rate capabilities can be achieved in nanostructured materials because

  14. Laser diagnostics of pulverized coal combustion in O_2/N_2 and O_2/CO_2 conditions: velocity and scalar field measurements

    E-Print Network [OSTI]

    Balusamy, Saravanan; Kamal, M. Mustafa; Lowe, Steven M.; Tian, Bo; Gao, Yi; Hochgreb, Simone

    2015-05-13T23:59:59.000Z

    (Metz et al. 2005; IEA 2012). Increasing demand for power, especially in developing countries, will lead to a further increase in CO2 emissions and other harmful pollutants. To address the problem, several carbon capture and storage (CCS... ) technologies have been under develop- ment. One of the keys to CCS is the ability to increase CO2 concentrations in the stream gas to make it economical for sequestration. Oxyfuel combustion, where oxygen diluted with exhaust CO2 is used as an oxidizer...

  15. Magnetic anisotropy in epitaxial CrO2 and CrO2/Cr2O3 bilayer thin films N. A. Frey, S. Srinath, and H. Srikanth*

    E-Print Network [OSTI]

    Pennycook, Steve

    3 as the system is cooled below the antiferromagnetic transition has been widely studied MINT Center, University of Alabama, Tuscaloosa, Alabama 35487, USA Received 7 January 2006; revised for the room temperature anisotropy constant scaled with the film thickness and the TS data is influenced

  16. Systematic Modulation of Quantum (Electron) Tunneling Behavior by Atomic Layer Deposition on Nanoparticulate SnO2 and TiO2

    E-Print Network [OSTI]

    , such as the nanoparticulate and semiconducting photoanode of a dye-sensitized solar cell (DSC), with a layer of a second metal. Hupp*,, Department of Chemistry and Argonne-Northwestern Solar Energy Research (ANSER) Center

  17. The Nature of the Surface Species Formed on Au/TiO2 during the Reaction of H2 and O2: An Inelastic Neutron Scattering Study

    E-Print Network [OSTI]

    Goodman, Wayne

    Neutron Scattering Study Chinta Sivadinarayana, Tushar V. Choudhary, Luke L. Daemen, Juergen Eckert of obvious interest for understanding this process. Vibrational spectroscopy by inelastic neutron scattering

  18. Central metabolism in Mycobacterium smegmatis during the transition from O2-rich to O2-poor conditions as studied by isotopomer-assisted metabolite analysis

    E-Print Network [OSTI]

    Tang, Yinjie J.; Shui, Wenqing; Myers, Samuel; Feng, Xueyang; Bertozzi, Carolyn; Keasling, Jay D.

    2009-01-01T23:59:59.000Z

    in pyridine (Sigma-Aldrich) (MOX solution) for 90 min at 40°shaking at 200 rpm. The MOX solution was then centrifuged

  19. 2+/TiO2-Codoped Zeolites: Synthesis, Characterization, and the Role of TiO2 in Electron Transfer Photocatalysis

    E-Print Network [OSTI]

    Turro, Claudia

    consist of zeolite Y-encapsulated Ru(bpy)3 2+ (bpy ) 2,2- bipyridine) sensitizers in close proximity to Ti are necessary to improve cost efficiency, to utilize solar energy, and to avoid the formation of highly toxic

  20. Synthesis of hectorite-TiO2 and kaolinite-TiO2 nanocomposites with photocatalytic activity for the degradation of model air pollutants

    E-Print Network [OSTI]

    Kibanova, D.

    2008-01-01T23:59:59.000Z

    of semiconductor photocatalysis. Chem. Rev. 95, 69-96.clay on adsorption and photocatalysis of gaseous molecules2 (Degussa P25). Keywords: photocatalysis, clays, hectorite,

  1. (e.g. SiO2) Strong and high Tg, Tm

    E-Print Network [OSTI]

    Katsumoto, Shingo

    effect Low-energy excitation #12;#12;Propane Propene 1-Butene 1-Pentene 3-Methylpentane Tg / K 45.5 56-Gibbs Theory) Propene 1-Butene 1-Pentene 3MP Propane #12;CS2 60 K 70 K #12;Q Q #12;Sm (Q) = Sm u (Q) + Sm (Q.5 0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 0.16 #12;(1) CCl4, CS2, propene, propane (2) CS2 Tg (3) CRR (4

  2. Vibrational-rotational distributions of NO formed from N + O2 reactive colli-B. Ramachandran*

    E-Print Network [OSTI]

    Ramachandran, Bala (Ramu)

    superthermal N(4S) atoms are produced in the thermosphere by a variety of processes [5,6]. Due to the high

  3. Applications of Low Dimensional Manifolds: 1. Resolved Viscous Detonations with Detailed H2/O2 Kinetics,

    E-Print Network [OSTI]

    , ­ Atmospheric chemistry, ­ Internal combustion engines, ­ Gas phase reactions in energetic solid combustion Kinetics, 2. Combustion of HMX or RDX Product Gases. by Joseph M. Powers Department of Aerospace and Mechanical Engineering University of Notre Dame presented at the 1999 Explosives Research Program Review Los

  4. Electronic Stopping Powers For Heavy Ions In SiC And SiO2. |...

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

    stopping power is fundamental for broad advances in materials science, electronic industry, space exploration, and sustainable energy technologies. In the case of slow...

  5. al4o2cl102 oxide species: Topics by E-print Network

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

    in the surrounding 5 km. We predicted that species richness would increase with park size and that species richness and evenness would decrease with development. Species...

  6. Vacancy Assisted Diffusion of Alkoxy Species on Rutile TiO2(110...

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

    such as air purification, self-cleaning glass, water splitting, solar cells and wastewater treatment. In many cases the catalytic chemistry of reducible oxides is dominated by...

  7. Supporting Online Materials Electron Microscopy Observation of TiO2 Nanocrystal Evolution in High-

    E-Print Network [OSTI]

    Wang, Xudong

    ) A horizontal tube furnace system was used to perform the vapor deposition of ZnO NW. A small quartz tube 25 cm of the ALD chamber (stainless steel tube with a diameter of 2 inch) and 10 cm downstream away from the precursor injection nozzle. During the growth, a constant flow of 40 sccm N2 was applied into the chamber

  8. Economic Analysis for Conceptual Design of Supercritical O2-Based PC Boiler

    SciTech Connect (OSTI)

    Andrew Seltzer; Archie Robertson

    2006-09-01T23:59:59.000Z

    This report determines the capital and operating costs of two different oxygen-based, pulverized coal-fired (PC) power plants and compares their economics to that of a comparable, air-based PC plant. Rather than combust their coal with air, the oxygen-based plants use oxygen to facilitate capture/removal of the plant CO{sub 2} for transport by pipeline to a sequestering site. To provide a consistent comparison of technologies, all three plants analyzed herein operate with the same coal (Illinois No 6), the same site conditions, and the same supercritical pressure steam turbine (459 MWe). In the first oxygen-based plant, the pulverized coal-fired boiler operates with oxygen supplied by a conventional, cryogenic air separation unit, whereas, in the second oxygen-based plant, the oxygen is supplied by an oxygen ion transport membrane. In both oxygen-based plants a portion of the boiler exhaust gas, which is primarily CO{sub 2}, is recirculated back to the boiler to control the combustion temperature, and the balance of the flue gas undergoes drying and compression to pipeline pressure; for consistency, both plants operate with similar combustion temperatures and utilize the same CO{sub 2} processing technologies. The capital and operating costs of the pulverized coal-fired boilers required by the three different plants were estimated by Foster Wheeler and the balance of plant costs were budget priced using published data together with vendor supplied quotations. The cost of electricity produced by each of the plants was determined and oxygen-based plant CO{sub 2} mitigation costs were calculated and compared to each other as well as to values published for some alternative CO{sub 2} capture technologies.

  9. Roaming in the Dark: Deciphering the Mystery of NO3 --> NO + O2 Photolysis

    E-Print Network [OSTI]

    Grubb, Michael Patrick

    2012-07-16T23:59:59.000Z

    The schematic potential of the H2CO + h? ? HCO + H photolysis reaction in formaldehyde as an example of a ?loose? transition state. ....... 5 3 The schematic potential of the major pathway of the H2CO + h? ? CO + H2 photolysis reaction... in formaldehyde as an example of a ?tight? transition state. ......................................................................................... 6 4 The schematic potential of the minor pathway of the H2CO + h? ? CO + H2 photolysis reaction...

  10. Prparation de varistances SnO2 par le procd ODAP

    E-Print Network [OSTI]

    Paris-Sud XI, Université de

    properties even higher than the varistors containing zinc monoxide and this in spite of a doping similaires voire supérieures aux varistances à base de monoxyde de zinc et ceci malgré un dopage de la matrice 10 fois plus faible. ABSTRACT. Direct Oxidation of an Alloy Precursor allows the preparation

  11. Thermodynamic analysis and growth of ZrO2 by chloride chemical vapor deposition

    E-Print Network [OSTI]

    Anderson, Timothy J.

    reaction [9­12], and simple chamber designs (e.g., vertical, cold-wall, axisymmetric chamber) to deposit flow injector can be used. A stagnation plane flow injector (for vertical, cold-wall CVD chambers homogeneous nucleation and/ or reactor wall deposition. For example, Holstein [17] de- monstrated that at high

  12. SnO2 Nanoribbons as NO2 Sensors: Insights from First Principles

    E-Print Network [OSTI]

    Yang, Peidong

    -doped semiconductor with the intrinsic carrier density determined by the deviation from stoichiometry, primarily neighbors, and each O atom is a 3-fold bridge between neighboring Sn centers. At both the (1 0 1h) and (0 1

  13. Interfacial electron transfer dynamics of ru(II)-polypy6ridine sensitized TiO2

    SciTech Connect (OSTI)

    Jakubikova, Elena [Los Alamos National Laboratory; Martin, Richard L [Los Alamos National Laboratory; Batista, Enrique R [Los Alamos National Laboratory; Snoeberger, Robert C [YALE UNIV.; Batista, Victor S [YALE UNIV.

    2009-01-01T23:59:59.000Z

    Quantum dynamics simulations combined with density functional theory calculations are applied to study interfacial electron transfer (IET) from pyridine-4-phosphonic acid, [Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 2+} and [Ru(tpy)(bpy)(H{sub 2}O)-Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 4+} into the (101) surface of anatase TiO{sub 2}. IET rate from pyridine-4-phosphonic acid attached to the nanoparticle in bidentate mode ({tau} {approx} 100 fs) is an order of magnitude faster than the IET rate of the adsorbate attached in the monodentate mode ({tau} {approx} 1 ps). Upon excitation with visible light, [Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 2+} attached to TiO{sub 2} in bidentate binding mode will undergo IET with the rate of {approx} 1-10 ps, which is competitive with the excited state decay into the ground state. The probability of electron injection from [Ru(tpy)(bpy)(H{sub 2}O)-Ru(tpy)(tpy(PO{sub 3}H{sub 2}))]{sup 4+} is rather low, as the excitation with visible light localizes the excited electron in the tpy-tpy bridge, which does not have favorable coupling with the TiO{sub 2} nanoparticle. The results are relevant to better understanding of the adsorbate features important for promoting efficient interfacial electron transfer into the semiconductor.

  14. Multifunctional (NOx/CO/O2) Solid-State Sensors For Coal Combustion Control

    SciTech Connect (OSTI)

    Eric D. Wachsman

    2006-12-31T23:59:59.000Z

    Solid-state sensors were developed for coal combustion control and the understanding of sensing mechanisms was advanced. Several semiconducting metal oxides (p-type and n-type) were used to fabricate sensor electrodes. The adsorption/desorption characteristics and catalytic activities of these materials were measured with Temperature Programmed Desorption (TPD) and Temperature Programmed Reaction (TPR) experiments. The sensitivity, selectivity, and response time of these sensors were measured for steps of NO, NO{sub 2}, CO, CO{sub 2}, O{sub 2}, and H{sub 2}O vapor in simple N{sub 2}-balanced and multi-component, simulated combustion-exhaust streams. The role of electrode microstructure and fabrication parameters on sensing performance was investigated. Proof for the proposed sensing mechanism, Differential Electrode Equilibria, was demonstrated by relating the sensing behavior (sensitivities and cross-sensitivities) of the various electrode materials to their gas adsorption/desorption behaviors and catalytic activities. A multifunctional sensor array consisting of three sensing electrodes and an integrated heater and temperature sensors was fabricated with tape-casting and screen-printing and its NO{sub x} sensing performance was measured. The multifunctional sensor demonstrated it was possible to measure NO{sub 2} independent of NO by locally heating one of the sensing electrodes. The sensor technology was licensed to Fuel FX International, Inc. Fuel FX has obtained investor funding and is developing prototype sensors as a first step in their commercialization strategy for this technology.

  15. Controlling Atomic Layer Deposition of TiO2 in Aerogels through Surface Functionalization

    SciTech Connect (OSTI)

    Ghosal, S; Baumann, T F; King, J S; Kucheyev, S; Wang, Y; Worsley, M A; Biener, J; Bent, S F; Hamza, A V

    2009-03-09T23:59:59.000Z

    This report demonstrates a chemical functionalization method for controlling atomic layer deposition (ALD) of TiO{sub 2} in low-density nanoporous materials. Functionalization of silica aerogel with trimethylsilane is shown to strongly suppress TiO{sub 2} growth via ALD. Subsequent modification of the functionalization through selective removal of the hydrocarbon groups reactivates the aerogel towards TiO{sub 2} deposition. These results demonstrate the potential use of ALD as a selective tool for creating novel nanoporous materials. Nanoporous materials present significant technological advantage for a wide range of applications, including catalysis, energy storage and conversion, nanoelectronics to name just a few (1-4). Hence, there is considerable interest in developing synthetic pathways for the fabrication of nanoporous materials with tailored properties. Aerogels (AGs) are unique low-density, open-cell porous materials consisting of submicrometer pores and ligaments that can be used as a robust material platform for designing novel nanoporous materials. In recent years, a synthetic approach based on ALD on AG templates has emerged as a promising method for the directed growth of nanoporous materials (5-11, 18). This approach has been used successfully to prepare millimeter-sized high aspect ratio aerogels coated uniformly with zinc oxide (ZnO), tungsten (W) and alumina (Al{sub 2}O{sub 3}) (10, 11). The ALD process utilizes two sequential, self-limiting surface reactions resulting in a layer-by-layer growth mode. The self limiting nature of the surface reactions makes ALD a particularly suitable technique for uniform deposition onto high aspect ratio porous substrates. Additionally, chemical specificity of the surface reactions in ALD enables one to control the deposition process through selective functionalization of the substrate surface. In fact the functionalization of planar substrates such as silicon wafers with organosilane groups (R{sub n}SiX{sub 4-n} (n = 1-3)) has been shown to deactivate the substrate towards ZrO{sub 2}, HfO{sub 2}, ZnO, and TiO{sub 2} ALD processes (12-16). A possible mechanism for the deactivation effect is the blocking of surface functional groups, such as hydroxyl (OH) moieties, which serve as chemisorption sites for the ALD precursors and hence are essential for nucleating the deposition process. Henceforth, we shall refer to these surface functional groups as nucleation sites for the ALD process.

  16. High Energy Density Cathode for Lithium Batteries: From LiCoO_(2) to Sulfur 

    E-Print Network [OSTI]

    Pu, Xiong

    2014-05-29T23:59:59.000Z

    Lithium batteries are receiving increasing interest worldwide due to the urgent demand for higher energy density, longer cycling life, cheaper price, and better safety, so that long-distance electric vehicles and stationary energy storages can...

  17. Ionic strength dependence of the oxidation of SO2 by H2O2 in...

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

    X-ray analysis, namely SEMEDX. The reactions take place in concentrated mixed salt brine aerosols, for which no complete kinetic equilibrium data previously existed. We...

  18. Maintaining Low Oxygen (O2) in Coal Fueled Utility Boilers Using CO Instrumentation

    E-Print Network [OSTI]

    Hopkins, D.; Downing, T.

    and the annual fuel savings possible from this 02 reduction. Unit til 1.8 a pulverized coal fired, 565 MW, CE boiler system placed in service July 27, 1982. Complete and safe combustion in this boiler is maintained by continuously monitoring 02 and CO...Il at Muleshoe, Texas. This is a 565 :Megawatt unit utilizing a Combustion Engineering boiler firing sub-bituminous Wyoming coal thrQugh six elevations of tilting tangential nozzles. The boiler is balanced draft with two air preheaters. Environmental...

  19. O2-06-05 AVOXEL-BASED MORPHOMETRY STUDY OF VOLUMETRIC MRI IN FAMILIAL ALZHEIMER'S

    E-Print Network [OSTI]

    Thompson, Paul

    , Robert Koeppe3, Clifford Jack4, Marc Raichle2, Daniel Marcus2, John Ringman5, Paul Thompson5, Andrew (TIV), gender, acquisition site, and APOE genotype. An interaction term between group and the expected

  20. NOx/O2 Sensors for High-Temperature Applications | Argonne National...

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

    a combustion chamber without the requirement of a reference air supply. Placement in combustion chamber provide accurate oxygen-sensing, extremely low drift 2-10% energy...

  1. Enhanced thermal stability and nanoparticle-mediated surface patterning: Pt/TiO2,,110...

    E-Print Network [OSTI]

    Kik, Pieter

    VP y with molecular weights x=27 700 and y =4300 g/mol in toluene. Subsequently, H2PtCl6·6H2O °C and then exposed to air. The sample was then introduced into a UHV system SPECS, GmbH for chemical

  2. Photosynthesis Respiration CH2O + O2 CO2 + H2O

    E-Print Network [OSTI]

    - transports energy ATP and water are readily available anywhere in the cell - acts as a "rechargeable battery Bacteria dinner time What can you do with ATP? 2005 New York City Marathon | Photo by sabrebelle courtesy

  3. Oxidative Dissolution Potential of Biogenic and Abiogenic TcO2...

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

    reduced by reaction with biogenic Fe(II) in two sediments differing in mineralogy and aggregation state (FRC, RG). Both sediments contained Fe(III) and Mn(IIIIV) as...

  4. Ion Segregation and Deliquescence of Alkali Halide Nanocrystals on SiO2

    E-Print Network [OSTI]

    Arima, Kenta

    2010-01-01T23:59:59.000Z

    it can provide surface topography and surface potentialz displacement represents a surface topography modulated byheight represents surface topography modulated by the local

  5. Materials Data on Fe3(O2F)2 (SG:1) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  6. Materials Data on CdO2 (SG:205) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  7. Materials Data on Na2O2 (SG:189) by Materials Project

    DOE Data Explorer [Office of Scientific and Technical Information (OSTI)]

    Kristin Persson

    Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

  8. Non-thermal Plasma - Nanometer TiO2 Photocatalysis for Formaldehyde Decomposition

    E-Print Network [OSTI]

    Yuan, Q.; Feng, G.; Guang, X.

    2006-01-01T23:59:59.000Z

    2004, 25 (2): 311-313(In Chinese) [6] Bin Wang, and so onNew plasma air strainer researchHebei construction science and technology institute journal 2004, 21 (4): 17-20(In Chinese) [7] Xiaoming Wang, Wenxiang Shi Air-cleaning facility research...

  9. Anisotropic thermal transport in highly ordered TiO2 nanotube arrays Liying Guo,1

    E-Print Network [OSTI]

    Lin, Zhiqun

    including biomedical implant devices,3 biomedical diagnostic applications, gas sensors, so- lar cells, fuel nanotubes have the great potential to control the lateral spacing geometry and regulate cell fate,3 cells, lean-burn gasoline engines, and photocatalyst.9­14 Concerns have arisen about severe thermal

  10. Dopant-driven Nanostructured Loose-Tube SnO2 Architectures: Alternative Electrocatalyst Supports

    E-Print Network [OSTI]

    Boyer, Edmond

    and specific surface area measurements as well as accelerated corrosion tests and electrochemical measurements lithium ion batteries1, 2 , dye-sensitized solar cells3,4 to sensors5 and optoelectronics6 . Recently, Sn the corrosion of conventional carbon support materials. This corrosion leads to consumption of carbon

  11. Moving theory to applications, 22-10, Palaiseau Optical properties of SnO2

    E-Print Network [OSTI]

    Botti, Silvana

    (1965) F. Bruneval and X. Gonze, PRB 78, 085125 (2008). L. Reining et al., PRB 56, R4302 (1997) P. Umari et al., PRB 81 115104 (2010) F. Giustino et al., PRB 81 115105 (2010) #12;Four Criteria for GW: L. Hedin, PR A796 (1965) F. Bruneval and X. Gonze, PRB 78, 085125 (2008). L. Reining et al., PRB 56

  12. Triplet supercurrent through the half-metallic ferromagnet CrO2

    E-Print Network [OSTI]

    Fominov, Yakov

    Typical lengthscale of oscillation: 1-10 nm Kontos et al, PRB 86, 2001 ~5 eV (Fe) 1.5 nm Eex = 135 meV (Py, 2002 Demler et al, PRB 55, 1997 Fominov et al, PRB 66, 2001 #12;Possible coherence beyond F Petrashov

  13. PROOF COPY 006410JES Electrical Characteristics of Thermally Evaporated HfO2

    E-Print Network [OSTI]

    Misra, Durgamadhab "Durga"

    during evaporation, were investigated for the first time. The dielectric constant as measured effect2 and thermal instability due to the formation of silicides or interfacial layers impede-assisted deposition,8 sputtering,9 in situ rapid thermal chemical vapor deposition,10 and reactive electron beam

  14. Photochemistry of 1,1,1-Trifluoroacetone on Rutile TiO2(110)...

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

    indicated that the photodecomposition of the TFA-diolate was likely not driven by thermodynamics alone as both pathways (CH3+trifluoroacetate and CF3+acetate) were detected when...

  15. Oxygen vacancies in N doped anatese TiO2: Experiment and first principles calculations

    SciTech Connect (OSTI)

    Rumaiz, A.; Woicik, J.C.; Cockayne, E.; Lin, H.Y.; Hassnain, J.; Shah, S.I.

    2009-12-31T23:59:59.000Z

    We have determined the electronic and atomic structure of N doped TiO{sub 2} using a combination of hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal that N doping of TiO{sub 2} leads to the formation of oxygen vacancies and the combination of both N impurity and oxygen vacancies accounts for the observed visible light catalytic behavior of N doped TiO{sub 2}.

  16. Ostwald Ripening and Its Effect on PuO2 Particle Size in Hanford Tank Waste

    SciTech Connect (OSTI)

    Delegard, Calvin H.

    2011-09-29T23:59:59.000Z

    Between 1944 and 1989, the Hanford Site produced 60 percent (54.5 metric tons) of the United States weapons plutonium and produced an additional 12.9 metric tons of fuels-grade plutonium. High activity wastes, including plutonium lost from the separations processes used to isolate the plutonium, were discharged to underground storage tanks during these operations. Plutonium in the Hanford tank farms is estimated to be {approx}700 kg but may be up to {approx}1000 kg. Despite these apparent large quantities, the average plutonium concentration in the {approx}200 million liter tank waste volume is only about 0.003 grams per liter ({approx}0.0002 wt%). The plutonium is largely associated with low solubility metal hydroxide/oxide sludges where its low concentration and intimate mixture with neutron-absorbing elements (e.g., iron) are credited in nuclear criticality safety. However, concerns have been expressed that plutonium, in the form of plutonium hydrous oxide, PuO{sub 2} {center_dot} xH{sub 2}O, could undergo sufficient crystal growth through Ostwald ripening in the alkaline tank waste to potentially be separable from neutron absorbing constituents by settling or sedimentation. It was found that plutonium that entered the alkaline tank waste by precipitation through neutralization from acid solution is initially present as 2- to 3-nm (0.002- to 0.003-{mu}m) scale PuO{sub 2} {center_dot} xH{sub 2}O crystallite particles and grows from that point at exceedingly slow rates, posing no risk to physical segregation. These conclusions are reached by both general considerations of Ostwald ripening and specific observations of the behaviors of PuO{sub 2} and PuO{sub 2} {center_dot} xH{sub 2}O upon aging in alkaline solution.

  17. High Energy Density Cathode for Lithium Batteries: From LiCoO_(2) to Sulfur

    E-Print Network [OSTI]

    Pu, Xiong

    2014-05-29T23:59:59.000Z

    - called electric double layer capacitance (EDLC), which is generated not by redox reaction but by the orientation of the ions at the electrode/electrolyte interface. When the surface of the capacitor electrodes is attached with a thin layer of redox...

  18. Photoemission Electron Microscopy of TiO2 Anatase Films Embedded...

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

    densities between the two phases near the Fermi level. This assertion is confirmed by UPS data that shows the rutile work function to be 0.2 eV lower and a greater occupied...

  19. acyclic bisn2o2 oxime: Topics by E-print Network

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

    of other random graph models with their corresponding real-world networks. Karrer, Brian 2009-01-01 20 Approximating Acyclicity Parameters of Sparse Hypergraphs Computer...

  20. Ion-Beam-Induced Chemical Mixing at a Nanocrystalline CeO2–Si Interface

    SciTech Connect (OSTI)

    Edmondson, P. D.; Young, Niel P.; Parish, Chad M.; Moll, Sandra J.; Namavar, Fereydoon; Weber, William J.; Zhang, Yanwen

    2013-02-28T23:59:59.000Z

    Thin films of nanocrystalline ceria deposited onto a silicon substrate have been irradiated with 3 MeV Au+ ions to a total dose of 34 displacements per atom to examine the film/substrate interfacial response upon displacement damage. Under irradiation, a band of contrast is observed to form that grows under further irradiation. Scanning and high-resolution transmission electron microscopy imaging and analysis suggest that this band of contrast is a cerium silicate phase with an approximate Ce:Si:O composition ratio of 1:1:3 in an amorphous nature. The slightly nonstoichiometric composition arises due to the loss of mobile oxygen within the cerium silicate phase under the current irradiation condition. This nonequilibrium phase is formed as a direct result of ion-beam-induced chemical mixing caused by ballistic collisions between the incoming ion and the lattice atoms. This may hold promise in ion beam engineering of cerium silicates for microelectronic applications e.g., the fabrication of blue LEDs.

  1. Ion-Beam-Induced Chemical Mixing at a Nanocrystalline CeO2&ndash...

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

    microscopy imaging and analysis suggest that this band of contrast is a cerium silicate phase with an approximate Ce:Si:O composition ratio of 1:1:3 in an amorphous nature....

  2. Ion-Beam-Induced Chemical Mixing at a Nanocrystalline CeO2 Si Interface

    SciTech Connect (OSTI)

    Edmondson, Dr. Philip [University of Oxford; Young, Neil P. [Department of Materials, University of Oxford, Parks Rd, Oxford, OX1 3PH, UK; Parish, Chad M [ORNL; Moll, Sandra [CEA, Saclay, France; Namavar, Fereydoon [University of Nebraska Medical Center; Weber, William J [ORNL; Zhang, Yanwen [ORNL

    2013-01-01T23:59:59.000Z

    Thin films of nanocrystalline ceria deposited onto a silicon substrate have been irradiated with 3 MeV Au+ ions to a total dose of 34 displacements per atom to examine the film/substrate interfacial response upon displacement damage. Under irradiation, a band of contrast is observed to form that grows under further irradiation. Scanning and high-resolution transmission electron microscopy imaging and analysis suggest that this band of contrast is a cerium silicate phase with an approximate Ce:Si:O composition ratio of 1:1:3 in an amorphous nature. The slightly nonstoichiometric composition arises due to the loss of mobile oxygen within the cerium silicate phase under the current irradiation condition. This nonequilibrium phase is formed as a direct result of ion-beam-induced chemical mixing caused by ballistic collisions between the incoming ion and the lattice atoms. This may hold promise in ion beam engineering of cerium silicates for microelectronic applications e.g., the fabrication of blue LEDs.

  3. Absorption Properties of Hybrid SnO2 Nanocrystal-Carbon Nanotube Structures

    E-Print Network [OSTI]

    Chen, Junhong

    for chemical sensors,27 biosensors,28 nanoelectronics,29 photovoltaic cells,30 fuel cells,31 and hydrogen stor

  4. SESAME 96170, a solid-liquid equation of state for CeO2

    SciTech Connect (OSTI)

    Chisolm, Eric D. [Los Alamos National Laboratory] [Los Alamos National Laboratory

    2014-05-02T23:59:59.000Z

    I describe an equation of state (EOS) for the low-pressure solid phase and liquid phase of cerium (IV) oxide, CeO{sub 2}. The models and parameters used to calculate the EOS are presented in detail, and I compare with data for the full-density crystal. Hugoniot data are available only for high-porosity powders, and I discuss difficulties in comparing with such data. I have constructed SESAME 96170, an EOS for cerium (IV) oxide that includes the ambient solid and liquid phases. The EOS extends over the full standard SESAME range, but should not be used at low temperatures and high densities because of the lack of a high-pressure solid phase. I have described the models used to compute the three terms of the EOS (cold curve, nuclear, and thermal electronic), and I have given the parameters used in the models. They were determined by comparison with experimental data at P = 1 atm, including the constant-pressure specific heat, coefficient of thermal expansion, and melting and boiling points. The EOS compares well with data in its intended range of validity, but the presence of high-frequency optical modes in its phonon spectrum limits the agreement of our models with thermal data. The next step is to construct a multiphase EOS that includes the low- and high-pressure solid phases and the liquid. The DAC data from Duclos will most strongly constrain the parameters of the high-pressure solid. A remaining issue is the comparison of the crystal-density EOS with experimental Hugoniot data, which are taken at much lower initial data because the samples are porous powders. A satisfactory means of modeling porosity, allowing comparison of theory and experiment, has not yet been produced.

  5. Oxidation of Carbon Nanotubes by Singlet O2 Siu-Pang Chan,1

    E-Print Network [OSTI]

    Gong, Xingao

    to the degradation of natural rubber and synthetic plastics. DOI: 10.1103/PhysRevLett.90.086403 PACS numbers: 71 for the degradation of natural rubber and synthetic polymers upon exposure to air and sunlight. There are two very

  6. Photoelectrochemical Water Splitting of Nitrogen and Hydrogen Treated P25 TiO2 Films

    E-Print Network [OSTI]

    Zavodivker, Liat Shari

    2014-01-01T23:59:59.000Z

    Meeting the Clean Energy Demand: Nanostructure Architectures2010 – 2040 (left) and energy demand from 1990 – 2010 with2010 – 2040 (left) and energy demand from 1990 – 2010 with

  7. Experiment on TiO2/AC Photocatalysis Technique to Eliminate Toluene in Air Conditioning Systems

    E-Print Network [OSTI]

    Hu, Y.; Feng, G.; Yuan, Q.

    2006-01-01T23:59:59.000Z

    at present, the article proposes that new-type purification technique and hopes to promote the upgrading of the product about purification. 2. INTRODUTION ON THE STRURE AND STUFF OF ACTIVE CARBON AND NANO- TITANIUM DIOXIDE PHOTOCATALYSIS PURIFICATION... WEB What is called active carbon and nano-titanium dioxide photocatalysis technique is to utilize the method of compounding active carbon and nanometer photocatalyst to firstly form absorption layer on supporting body surface by gluing, which...

  8. Role of Water in Methanol Photochemistry on Rutile TiO2(110)...

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

    methanol photochemistry or thermal decomposition of methanol to methoxy. However, terminal OH groups (OHt), prepared by coadsorption of water and oxygen atoms, thermally...

  9. Two Pathways for Water Interaction with Oxygen Adatoms on TiO2...

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

    or adjacent Ti4+ rows, Oa facilitates H2O dissociation and proton transfer to form a terminal hydroxyl pair, positioned along- or across-Ti row, respectively. The latter process...

  10. Photochemical Grafting of Organic Alkenes to Single-Crystal TiO2...

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

    Surfaces: A Mechanistic Study. Abstract: The UV-induced photochemical grafting of terminal alkenes has emerged as a versatile way to form molecular layers on semiconductor...

  11. Tracking a defined route for O2 migration in a dioxygen-activating diiron enzyme

    E-Print Network [OSTI]

    Song, Woon Ju

    For numerous enzymes reactive toward small gaseous compounds, growing evidence indicates that these substrates diffuse into active site pockets through defined pathways in the protein matrix. Toluene/o-xylene monooxygenase ...

  12. SiO2 Fracture: Chemomechanics with a Machine-Learning Hybrid...

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

    Snapshot from a simulation of subcritical stress corrosion cracking in silica in a wet environment, of the kind that will be carried out at the quantum mechanical level during this...

  13. FinalTechnicalReport_15U5O2I-11_RPSEA.docx

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

    API RP 2INT MET (Central Gulf of Mexico) 1yr API RP 2INT MET 100yr API RP 2INT MET 1000yr API RP 2INT MET Fatigue Spectrum JONSWAP Gamma 1.0 Seastates Distribution Reference...

  14. PHOTOVOLTAIC PROPERTIES OF METAL-MEROCYANINE-TiO2 SANDWICH CELLS

    E-Print Network [OSTI]

    Skotheim, Terje Asbjorn

    2011-01-01T23:59:59.000Z

    used in making the photovoltaic cells. Figure 3. Diagram ofused in making the photovoltaic cells. HO HO ,5 di -t rt.organic compounds in photovoltaic cells. It lies more in the

  15. PHOTOVOLTAIC PROPERTIES OF METAL-MEROCYANINE-TiO2 SANDWICH CELLS

    E-Print Network [OSTI]

    Skotheim, Terje Asbjorn

    2011-01-01T23:59:59.000Z

    dependence of short circuit current and open circuitcurve for the short circuit current. As can be seen, theThe normalized short circuit current spectrum is retraced

  16. Structural and rheological aspect of mesoporous nanocrystalline TiO2 synthesized via solgel process

    E-Print Network [OSTI]

    Gulari, Erdogan

    ­gel process N. Phonthammachai a , T. Chairassameewong a , E. Gulari b , A.M. Jamieson c , S. Wongkasemjit a,* a The Petroleum and Petrochemical College, Chulalongkorn University, Phya Thai Road, Bangkok 10330, Thailand b glycolate; Titania; Rheology; Sol­gel process and viscoelastic properties 1. Introduction Titanium dioxide

  17. A Viscous Compressible Model for Stress Generation/Relaxation in SiO 2

    E-Print Network [OSTI]

    Dunham, Scott

    , and the transport equation along with appropriate bound­ ary conditions have been formulated. The material law used for the oxide is that of a compressible viscous material applied via mass and momentum balance (Navier behavior of silicon dioxide and its effect on oxidation kinetics. Conservation of mass, momentum balance

  18. Formation of Radioactive Citrulline During Photosynthetic C14O2-Fixation by Blue-Green Algae

    E-Print Network [OSTI]

    Linko, Pekka; Holm-Hansen, O.; Bassham, J.A.; Calvin, M.

    1956-01-01T23:59:59.000Z

    ClTRULLlNE BY BLUE-GREEN ALGAE TWO-WEEK LOAN COPY This is aC~~O~-FIXATION BLUE-GREEN ALGAE Pekka Linko, 0. Holm-Hansen,C~~O~-FIXATION BLUE-GREEN ALGAE BY Pelcka Linlc~,'~ Holm-

  19. PHOTOVOLTAIC PROPERTIES OF METAL-MEROCYANINE-TiO2 SANDWICH CELLS

    E-Print Network [OSTI]

    Skotheim, Terje Asbjorn

    2011-01-01T23:59:59.000Z

    67 3.6 Photovoltaic Action Spectrum . . . . 3.7dye used in making the photovoltaic cells. Figure 3. Diagramused in making the photovoltaic cells. HO HO ,5 di -t rt.

  20. Surface studies of nitrogen implanted TiO2 Matthias Batzill a,*, Erie H. Morales b

    E-Print Network [OSTI]

    Diebold, Ulrike

    Titanium dioxide is one of the most promising materials for photochemical energy conversion processes.V. All rights reserved. Keywords: Titanium dioxide; Doping; Nitrogen; Surface science 1. Introduction solar energy conversion because only 4% of the solar spectrum lies in the UV range accessible