OSTI DB

Title Year
Combining theory and experiment in electrocatalysis: Insights into materials design 2017
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction 2017
Understanding trends in C–H bond activation in heterogeneous catalysis 2017
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction 2016
Materials for solar fuels and chemicals 2016
Materials for solar fuels and chemicals 2016
Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface 2016
Micro Fabricated Electrochemical Gas Sensor 2016
Direct and continuous strain control of catalysts with tunable battery electrode materials 2016
High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration 2016
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites 2016
Tandem Core-Shell Si–Ta3N5 Photoanodes for Photoelectrochemical Water Splitting 2016
Solar water splitting by photovoltaic-electrolysis with a solar-to-hydrogen efficiency over 30% 2016
Exploring Scaling Relations for Chemisorption Energies on Transition‐Metal‐Exchanged Zeolites ZSM‐22 and ZSM‐5 2016
Methanol Partial Oxidation on Ag(111) from First Principles 2016
Functional Independent Scaling Relation for ORR/OER Catalysts 2016
CO-CO coupling on Cu facets: Coverage, strain and field effects 2016
Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments 2016
Electric Field Effects in Electrochemical CO2 Reduction 2016
Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111) 2016
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction 2016
Chemical Bond Activation Observed with an X-ray Laser 2016
Computational Catalyst Screening: Scaling, Bond-order and Catalysis 2016
Two-Dimensional Materials as Catalysts for Energy Conversion 2016
Barriers of Electrochemical CO2 Reduction on Transition Metals 2016
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction 2016
Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution 2016
Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh (111) and Rh (211) surfaces: Insights from density functional theory 2016
mBEEF-vdW: Robust fitting of error estimation density functionals 2016
Dynamical Observation and Detailed Description of Catalysts under Strong Metal–Support Interaction 2016
Framework for Scalable Adsorbate–Adsorbate Interaction Models 2016
Molybdenum Disulfide as a Protection Layer and Catalyst for Gallium Indium Phosphide Solar Water Splitting Photocathodes 2016
Mesoporous platinum nickel thin films with double gyroid morphology for the oxygen reduction reaction 2016
Trends in the Thermodynamic Stability of Ultrathin Supported Oxide Films 2016
Modeling the Interface of Platinum and α-Quartz(001): Implications for Sintering 2016
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite 2016
Gold-supported cerium-doped NiOx catalysts for water oxidation 2016
On the pH dependence of electrochemical proton transfer barriers 2016
Potential Dependence of Electrochemical Barriers from ab Initio Calculations 2016
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories 2016
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties 2016
Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au-Cd alloys 2016
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning 2016
Analyzing the Case for Bifunctional Catalysis 2016
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening 2016
Bifunctional alloys for the electroreduction of CO2 and CO 2016
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid 2016
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper 2016
Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts 2016
Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production 2016