Search Results - "Schneider, W. F"

Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture by Gurkan, B, Goodrich, B. F, Mindrup, E. M, Ficke, L. E, Massel, M, Seo, S, Senftle, T. P, Wu, H, Glaser, M. F, Shah, J. K, Maginn, E. J, Brennecke, J. F, Schneider, W. F

“…The discovery of materials that combine selectively, controllably, and reversibly with CO2 is a key challenge for realizing practical carbon capture from flue…”
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Qualitative Differences in the Adsorption Chemistry of Acidic (CO2, SO x ) and Amphiphilic (NO x ) Species on the Alkaline Earth Oxides by Schneider, W. F

“…Density functional theory calculations and plane-wave, supercell models are used to examine trends in the adsorption chemistry of CO2, SO x (x = 1, 2), and NO…”
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Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111) by Wu, C., Schmidt, D.J., Wolverton, C., Schneider, W.F.

“…A DFT-based cluster expansion (CE) combined with Monte Carlo simulations is used to accurately describe the heterogeneous distribution of adsorbates and O2…”
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A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields by Deshlahra, P, Wolf, E. E, Schneider, W. F

“…Periodic DFT calculations are used to study the effect of a homogeneous electric field applied perpendicular to a Pt(111) surface on the bond distances,…”
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Differences between thermal and laser-induced diffusion by Zaum, Ch, Meyer-Auf-der-Heide, K M, Mehlhorn, M, McDonough, S, Schneider, W F, Morgenstern, K

“…A combination of femtosecond laser excitation with a low-temperature scanning tunneling microscope is used to study long-range interaction during diffusion of…”
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First-principles reaction site model for coverage-sensitive surface reactions: Pt(111)–O temperature programmed desorption by Bray, J.M., Skavdahl, I.J., McEwen, J.-S., Schneider, W.F.

“…We describe a first-principles, non-mean-field, “reaction site” kinetic model for predicting temperature-programmed desorption (TPD) spectra and illustrate its…”
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Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding by Fox, H, Newman, K. E, Schneider, W. F, Corcelli, S. A

“…Bulk rutile TiO2 and its (110) surface have been investigated with a computationally efficient semiempirical tight binding method: self-consistent-charge…”
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NO oxidation over supported Pt: Impact of precursor, support, loading, and processing conditions evaluated via high throughput experimentation by Schmitz, P.J., Kudla, R.J., Drews, A.R., Chen, A.E., Lowe-Ma, C.K., McCabe, R.W., Schneider, W.F., Goralski, C.T.

“…This work summarizes the development and validation of a high throughput approach for automated design, synthesis, screening, and statistical analysis of…”
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Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface by Bray, J. M, Schneider, W. F

“…We report a first-principles, periodic supercell analysis of oxygen adsorption, diffusion, and dissociation at the kinked Pt(321) surface. Binding energies and…”
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First-Principles Molecular Dynamics Simulations of H2O on α-Al2O3 (0001) by Hass, K. C, Schneider, W. F, Curioni, A, Andreoni, W

“…We present a more detailed account of our recently reported [Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. Science 1998, 282, 265] first-principles…”
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First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt by Bray, J. M, Schneider, W. F

“…The kinetics of Pt-catalyzed NO oxidation on both Pt(111) and Pt(321) are quantified from first-principles using a coverage-aware “reaction site” kinetic…”
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Experimental and Computational Investigation of Gas-Phase Reaction of Chlorine with n-Propanol:  Observation of Chloropropanol Conformational Isomerization at Room Temperature by Yamanaka, T, Kawasaki, M, Hurley, M. D, Wallington, T. J, Xiao, L, Schneider, W. F

“…FTIR smog chamber techniques were used to measure k(Cl+n-C3H7OH) = (1.74 ± 0.15) × 10-10 and k(Cl+CH2ClCH2CH2OH) = (7.54 ± 0.73) × 10-11 cm3 molecule-1 s-1 in…”
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Density Functional Theory Study of Transformations of Nitrogen Oxides Catalyzed by Cu-Exchanged Zeolites by Schneider, W. F, Hass, K. C, Ramprasad, R, Adams, J. B

“…A previously reported density-functional-theory-based model of NO decomposition in Cu-exchanged zeolites (Schneider, W. F.; et al. J. Phys. Chem. B 1997, 101,…”
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Oxygen-coverage effects on molecular dissociations at a Pt metal surface by Getman, R B, Schneider, W F, Smeltz, A D, Delgass, W N, Ribeiro, F H

“…The effects of adsorbate coverage on catalytic surface reactions are not well understood. Here, we contrast the rates of O2 and NO2 dissociations, two…”
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Coupled theoretical and experimental analysis of surface coverage effects in Pt-catalyzed NO and O2 reaction to NO2 on Pt(1 1 1) by SMELTZ, A. D, GETMAN, R. B, SCHNEIDER, W. F, RIBEIRO, F. H

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Statistical analysis of Al distributions and metal ion pairing probabilities in zeolites by GOODMAN, B. R, HASS, K. C, SCHNEIDER, W. F, ADAMS, J. B

“…The distributions of Al tetrahedral sites are studied as a function of Si : Al ratio (from 11 to 95) in three zeolites: ZSM-5, ferrierite, and mordenite. Al…”
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Theoretical analysis of N2O to N2 conversion during the catalytic decomposition of NO by Cu-zeolites by SENGUPTA, D, ADAMS, J. B, SCHNEIDER, W. F, HASS, K. C

“…Catalytic reactions of N2O in Cu-exchanged silica zeolites (ZSM-5) have been investigated theoretically using first-principles density functional theory (DFT)…”
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Cluster Model Studies of Oxygen-Bridged Cu Pairs in Cu−ZSM-5 Catalysts by Goodman, B. R, Hass, K. C, Schneider, W. F, Adams, J. B

“…Effects of the support environment on the existence of Cu ion pairs in Cu-exchanged ZSM-5 catalysts are examined using density functional theory. Results for…”
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Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites by GOODMAN, B. R, SCHNEIDER, W. F, HASS, K. C, ADAMS, J. B

“…O- and O2-bridged Cu pairs in zeolitic environments are examined using density functional theory with cluster models. Both types of oxocation ([CuOCu]2+ and…”
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Pattern Recognition in Coupled Chemical Kinetic Systems by Hjelmfelt, A., Schneider, F. W., Ross, J.

“…A network of open, bistable reaction systems coupled by mass transfer is simulated. The mass transfer rates are determined by a Hebb-type rule, and the…”
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