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OSTI DB

Title Year
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111) 2012
On the Mechanism of Nonaqueous Li-O 2Electrochemistry on C and Its Kinetic Overpotentials: Some Implications for Li-Air Batteries 2012
An orbital-overlap model for minimal work functions of cesiated metal surfaces 2012
Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces 2012
Unifying the 2e- and 4e- Reduction of Oxygen on Metal Surfaces 2012
Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides 2012
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis 2012
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22 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 2012
CO hydrogenation to methanol on Cu-Ni catalysts: Theory and experiment 2012
Reversible graphene-metal contact through hydrogenation 2012
Evidence of Scrambling over Ruthenium-based Catalysts in Supercritical-water Gasification 2012
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces 2012
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde 2012
Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies 2012
Balance of Nanostructure and Bimetallic Interactions in Pt Model Fuel Cell Catalysts: In Situ XAS and DFT Study 2012
Elementary steps of syngas reactions on Mo2C(001): Adsorption thermochemistry and bond dissociation 2012
Construction of New Electronic Density Functionals with Error Estimation Through Fitting 2012
Steam Reforming on Transition-Metal Carbides from Density-Functional Theory 2012
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation 2012
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts 2012
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters 2012
Sulfur poisoning and regeneration of the Ag/?-Al2O3 catalyst for H2-assisted SCR of NOx by ammonia 2012
Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li–O2 Batteries 2012
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters 2012
Study of the "Fast SCR"-like mechanism of H2-assisted SCR of NOx with ammonia over Ag/Al2O3 2012
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111) 2012
Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes 2012
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts 2012
Solar hydrogen production with semiconductor metal oxides : new directions in experiment and theory 2012
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction 2012
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction 2012
CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis 2011
Optimizing Perovskites for the Water-Splitting Reaction 2011
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries 2011
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces 2011
Electronic shell structure and chemisorption on gold nanoparticles 2011
Trends in oxygen reduction and methanol activation on transition metal chalcogenides 2011
On the Efficacy of Electrocatalysis in Nonaqueous Li-O2 Batteries 2011
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution 2011
Universal transition state scaling relations for (de)hydrogenation over transition metals 2011
On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals 2011
A multifaceted approach to hydrogen storage 2011
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces 2011
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids 2011
Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like 2011
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces 2011
Hydrogen evolution on Au(111) covered with submonolayers of Pd 2011
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt 2011
The role of transition metal interfaces on the electronic transport in lithium–air batteries 2011