OSTI DB

Title Year
Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules 2015
Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation 2015
The Impact Of Haldor Topsoe On Catalysis 2015
Trade-offs in Capacity and Rechargeability in nonaqueous Li-O2 Batteries: Solution-driven Growth vs Nucleophilic Stability 2015
Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity 2015
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts 2015
Probing the Transition State Region in Catalytic CO Oxidation on Ru 2015
Simultaneous detection of electronic structure changes from two elements of a bifunctional catalyst using wavelength-dispersive X-ray emission spectroscopy and in situ electrochemistry 2015
Interface Controlled Oxidation States in Layered Cobalt Oxide Nano-Islands on Gold 2015
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends 2015
Benchmarking HER and OER Electrocatalysts for Solar Water Splitting Devices 2015
Transition Metal Doped Edge Sites in Vertically Aligned MoS2 Catalysts for Enhanced Hydrogen Evolution 2015
Improving Oxygen Electrochemistry Through Nanoscopic Confinement 2015
An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li–O2 Batteries 2015
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting 2015
Beyond Lithium Ion Batteries 2015
On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study 2015
Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping 2015
Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting 2015
Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides 2014
Mass-selected Nanoparticles of PtxY as Model Catalysts for Oxygen Electroreduction 2014
Molybdenum Phosphosulfide: An Active, Acid-Stable Earth-Abundant Catalyst for the Hydrogen Evolution Reaction 2014
Methanol-Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling 2014
Nonaqueous Li-air batteries: a status report 2014
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution 2014
Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces 2014
Energetics of the Water-Gas-Shift Reaction on the Active Sites of the Industrially Used Cu/ZnO/Al2O3 Catalyst 2014
Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction 2014
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption 2014
Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow 2014
Nanoscale Limitations in Metal Oxide Electrocatalysts for Oxygen Evolution 2014
Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction 2014
Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte 2014
Inherent Enhancement of Electronic Emission from Hexaboride Heterostructure 2014
Assessing the reliability of calculated catalytic ammonia synthesis rates 2014
Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts 2014
Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models 2014
Methanol-to-hydrocarbons conversion: The alkene methylation pathway 2014
DFT Study of Atomically-Modified Alkali-Earth Metal Oxide Films on Tungsten 2014
Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study 2014
High Pressure CO Hydrogenation Over Bimetallic Pt-Co Catalysts 2014
Exploring the limits: A low-pressure, low-temperature Haber-Bosch process 2014
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes 2014
mBEEF: An accurate semi-local Bayesian error estimation density functional 2014
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition 2014
Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries 2014
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement 2014
Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces 2014
Effects of d-band shape on the surface reactivity of transition-metal alloys 2014
Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions 2014