Search Results - "Metiu, Horia"

Choice of U for DFT+U Calculations for Titanium Oxides by Hu, Zhenpeng, Metiu, Horia

“…Many recent articles have suggested that density functional theory (DFT) with the generalized-gradient approximation does not provide the correct electronic…”
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Catalytic molten metals for the direct conversion of methane to hydrogen and separable carbon by Upham, D. Chester, Agarwal, Vishal, Khechfe, Alexander, Snodgrass, Zachary R., Gordon, Michael J., Metiu, Horia, McFarland, Eric W.

“…Metals that are active catalysts for methane (Ni, Pt, Pd), when dissolved in inactive low–melting temperature metals (In, Ga, Sn, Pb), produce stable molten…”
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Chemistry of Lewis Acid–Base Pairs on Oxide Surfaces by Metiu, Horia, Chrétien, Steeve, Hu, Zhenpeng, Li, Bo, Sun, XiaoYing

“…We examine a large number of DFT calculations regarding the chemistry of oxide surfaces and show that their qualitative conclusions can be predicted by using a…”
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Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located? by Chrétien, Steeve, Metiu, Horia

“…When an oxygen atom is removed from the surface of rutile TiO2(110), to make an oxygen vacancy, two unpaired electrons are left in the oxide. We perform…”
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Energy of Oxygen-Vacancy Formation on Oxide Surfaces: Role of the Spatial Distribution by Agarwal, Vishal, Metiu, Horia

“…Oxygen vacancy formation energies are often used as a descriptor of the catalytic activity of metal oxides for oxidation reactions having the Mars–van Krevelen…”
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Chemistry of Doped Oxides: The Activation of Surface Oxygen and the Chemical Compensation Effect by Hu, Zhenpeng, Li, Bo, Sun, XiaoYing, Metiu, Horia

“…We use density functional theory to study the chemistry of oxides doped substitutionally with cations having lower valence than that of the host. We document…”
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The properties of small Ag clusters bound to DNA bases by Soto-Verdugo, Víctor, Metiu, Horia, Gwinn, Elisabeth

“…We study the binding of neutral silver clusters, Ag(n) (n=1-6), to the DNA bases adenine (A), cytosine (C), guanine (G), and thymine (T) and the absorption…”
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Methane complete and partial oxidation catalyzed by Pt-doped CeO2 by Tang, Wei, Hu, Zhenpeng, Wang, Miaojun, Stucky, Galen D., Metiu, Horia, McFarland, Eric W.

“…Energy level diagram (calculated) for breaking the C-H bond of methane. Steady state output from the reactor at different temperatures, for methane dry…”
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Molecular Oxygen Activation on Suspended Doped Cerium(IV) Oxide Particles in Molten Chloride Salts by Tangeysh, Behzad, Metiu, Horia, Gordon, Michael J., McFarland, Eric W.

“…Suspensions of cerium(IV) oxide (CeO 2 ) particles in molten chloride salts were found to be active for molecular oxygen activation when doped with the larger…”
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Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution by García-Mota, Mónica, Vojvodic, Aleksandra, Metiu, Horia, Man, Isabela C., Su, Hai-Yan, Rossmeisl, Jan, Nørskov, Jens K.

“…The oxygen evolution reaction (OER) on the rutile MTiO2(110) (M=V, Nb, Ta, Cr, Mo, W, Mn, Fe, Ru, Ir, Ni) surfaces was investigated by using density…”
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Segregation at the surface of an Au/Pd alloy exposed to CO by Soto-Verdugo, Víctor, Metiu, Horia

“…We use density functional theory (DFT) with the generalized gradient approximation (GGA) and the revised Perdew–Burke–Ernzerhoff (rPBE) functional, to study…”
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The adsorption of molecular oxygen on neutral and negative Aun clusters (n = 2-5) by MILLS, Greg, GORDON, Mark S, METIU, Horia

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Intact Size-Selected Aun Clusters on a TiO2(110)-(1 × 1) Surface at Room Temperature by TONG, Xiao, BENZ, Lauren, KEMPER, Paul, METIU, Horia, BOWERS, Michael T., BURATTO, Steven K.

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Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters? by Olson, Ryan M, Varganov, Sergey, Gordon, Mark S, Metiu, Horia, Chretien, Steeve, Piecuch, Piotr, Kowalski, Karol, Kucharski, Stanislaw A, Musial, Monika

“…Several levels of theory, including both Gaussian-based and plane wave density functional theory (DFT), second-order perturbation theory (MP2), and coupled…”
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Excess Proton Solvation and Delocalization in a Hydrophilic Pocket of the Proton Conducting Polymer Membrane Nafion by Petersen, Matt K, Wang, Feng, Blake, Nick P, Metiu, Horia, Voth, Gregory A

“…Solvation properties of the hydrated excess proton are studied in a hydrophilic pocket of Nafion 117 through a series of molecular dynamics simulations. The…”
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Nanoscale Current Imaging of the Conducting Channels in Proton Exchange Membrane Fuel Cells by Bussian, David A, O'Dea, James R, Metiu, Horia, Buratto, Steven K

“…The electrochemically active area of a proton exchange membrane fuel cell (PEMFC) is investigated using conductive probe atomic force microscopy (CP-AFM). A…”
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Dynamics of H2O and Na+ in Nafion Membranes by Blake, Nick P, Mills, Greg, Metiu, Horia

“…We investigate the transport properties of a model of a hydrated Na-Nafion membrane using molecular dynamics simulations. The system consists of several Nafion…”
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Binding of propene on small gold clusters and on Au(111): simple rules for binding sites and relative binding energies by Chrétien, Steeve, Gordon, Mark S, Metiu, Horia

“…We use density functional theory (DFT) to investigate the bonding of propene to small gas-phase gold clusters and to a Au(111) surface. The desorption energy…”
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Direct Visualization of Water-Induced Relocation of Au Atoms from Oxygen Vacancies on a TiO2(110) Surface by Tong, Xiao, Benz, Lauren, Chrétien, Steeve, Metiu, Horia, Bowers, Michael T, Buratto, Steven K

“…Variable-temperature scanning tunneling microscopy (STM) is used to show that Au1 + deposited onto a TiO2(110)-(1 × 1) surface under soft-landing conditions at…”
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CO oxidation by Ti- and Al-doped ZnO: Oxygen activation by adsorption on the dopant by Pala, Raj Ganesh S., Tang, Wei, Sushchikh, Michael M., Park, Jung-Nam, Forman, Arnold J., Wu, Guang, Kleiman-Shwarsctein, Alan, Zhang, Jingping, McFarland, Eric W., Metiu, Horia

“…ZnO doped with Ti oxidizes CO by a new mechanism: O 2 adsorbs on the dopant and is activated. This is likely to work when high-valence dopants replace…”
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