Displaying 251 - 300 of 319
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111). . The Journal of Physical Chemistry C, 116, 25772-25776. 2012.
On the Mechanism of Nonaqueous Li-O 2Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li-Air Batteries. . The Journal of Physical Chemistry C, 116, 23897-23905. 2012.
An orbital-overlap model for minimal work functions of cesiated metal surfaces. . Journal of Physics: Condensed Matter, 24, 445007. 2012.
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces. . ChemCatChem, 4, 1856-1861. 2012.
Unifying the 2e- and 4e- Reduction of Oxygen on Metal Surfaces. . The Journal of Physical Chemistry Letters, 3, 2948-2951. 2012.
Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides. . The Journal of Physical Chemistry C, 116, 21077-21082. 2012.
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis. . Physical Chemistry Chemical Physics, 14, 14010-14022. 2012.
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22. . Catalysis Letters, 142, 1057-1060. 2012.
The energies of formation and mobilities of Cu surface species on Cu and ZnO in methanol and water gas shift atmospheres studied by DFT. . Journal of Catalysis, 293, 205-214. 2012.
CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment. . Journal of Catalysis, 293, 51-60. 2012.
Reversible graphene-metal contact through hydrogenation. . Physical Review B, 86, 75417. 2012.
Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification. . ChemCatChem, 4, 1185-1189. 2012.
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces. . ACS Catalysis, 2, 1654-1660. 2012.
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde. . Journal of Catalysis, 291, 133-137. 2012.
Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies. . Physical Review B, 86, 045208. 2012.
Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study. . Journal of the American Chemical Society, 134, 9664-9671. 2012.
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation. . Journal of Catalysis, 290, 108-117. 2012.
Construction of New Electronic Density Functionals with Error Estimation Through Fitting. . Topics in Catalysis, 55, 402-417. 2012.
Steam Reforming on Transition-Metal Carbides from Density-Functional Theory. . Catalysis Letters, 142, 728-735. 2012.
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation. . Physical Review B, 85, 235149. 2012.
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts. . Science, 336, 893-897. 2012.
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters. . Topics in Catalysis, 55, 336-344. 2012.
Sulfur poisoning and regeneration of the Ag/?-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia. . Applied Catalysis B: Environmental, 117-118, 49-58. 2012.
Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li–O2 Batteries. . The Journal of Physical Chemistry Letters, 3, 997-1001. 2012.
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters. . Journal of Photonics for Energy, 2, 26001-26016. 2012.
Study of the "Fast SCR"-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3. . Applied Catalysis B: Environmental, 113-114, 228-236. 2012.
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111). . The Journal of Physical Chemistry C, 116, 4698-4704. 2012.
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes. . ChemCatChem, 4, 228-235. 2012.
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts. . The Journal of Physical Chemistry Letters, 3, 251-258. 2012.
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction. . Physical Chemistry Chemical Physics, 14, 76-81. 2012.
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory. . Physical Chemistry Chemical Physics, 14, 49-70. 2012.
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. . Physical Chemistry Chemical Physics, 14, 1235-1245. 2012.
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis. . Angewandte Chemie, 124, 278-280. 2011.
Optimizing Perovskites for the Water-Splitting Reaction. . Science, 334, 1355-1356. 2011.
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. . The Journal of Chemical Physics, 135, 214704. 2011.
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces. . Chemical Engineering Science, 66, 6318-6323. 2011.
Electronic shell structure and chemisorption on gold nanoparticles. . Physical Review B, 84, 245429. 2011.
Trends in oxygen reduction and methanol activation on transition metal chalcogenides. . Electrochimica Acta, 56, 9783-9788. 2011.
On the Efficacy of Electrocatalysis in Nonaqueous Li-O2 Batteries. . Journal of the American Chemical Society, 133, 18038-18041. 2011.
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution. . ChemCatChem, 3, 1607-1611. 2011.
Universal transition state scaling relations for (de)hydrogenation over transition metals. . Physical Chemistry Chemical Physics, 13, 20760-20765. 2011.
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals. . Topics in Catalysis, 54, 1143-1150. 2011.
A multifaceted approach to hydrogen storage. . Physical Chemistry Chemical Physics, 13, 16955-16972. 2011.
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces. . Surface Science, 605, 1354-1359. 2011.
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids. . Catalysis Letters, 141, 1067-1071. 2011.
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like. . The Journal of Physical Chemistry B, 115, 14149-14160. 2011.
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces. . ChemCatChem, 3, 1159-1165. 2011.
Hydrogen evolution on Au(111) covered with submonolayers of Pd. . Physical Review B, 84, 45407. 2011.
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt. . Catalysis Letters, 141, 909-913. 2011.
The role of transition metal interfaces on the electronic transport in lithium–air batteries. . Catalysis Today, 165, 2-9. 2011.