Displaying 301 - 350 of 452
Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting. . Physical Chemistry Chemical Physics, 17, 2634-2640. 2015.
Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping. . Catalysis Science & Technology, 5, 246-253. 2015.
Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides. . The Journal of Physical Chemistry C, 119, 1032-1037. 2015.
Molybdenum Phosphosulfide: An Active, Acid-Stable Earth-Abundant Catalyst for the Hydrogen Evolution Reaction. . Angewandte Chemie International Edition, 53, 14433-14437. 2014.
Mass-selected Nanoparticles of PtxY as Model Catalysts for Oxygen Electroreduction. . Nature Chemistry, 6, 732-738. 2014.
Methanol-Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling. . ACS Catalysis, 4, 4504-4509. 2014.
Nonaqueous Li-air batteries: a status report. . Chemical Reviews, 114, 11721-11750. 2014.
Energetics of the Water-Gas-Shift Reaction on the Active Sites of the Industrially Used Cu/ZnO/Al2O3 Catalyst. . Catalysis Letters, 144, 1973-1977. 2014.
Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution. . Electrochimica Acta, 146, 733-740. 2014.
Trends in the Hydrodeoxygenation Activity and Selectivity of Transition Metal Surfaces. . Catalysis Letters, 144, 1968-1972. 2014.
Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction. . The Journal of Physical Chemistry C, 118, 29252-29259. 2014.
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption. . Journal of Physical Chemistry Letters, 5, 3884-3889. 2014.
Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow. . Scientific Reports, 4, 6510. 2014.
Nanoscale Limitations in Metal Oxide Electrocatalysts for Oxygen Evolution. . Nano letters, 14, 5853-5857. 2014.
Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction. . ChemCatChem, 6, 2149-2149. 2014.
Nickel-silver alloy electrocatalysts for hydrogen evolution and oxidation in an alkaline electrolyte. . Physical Chemistry Chemical Physics, 16, 19250-19257. 2014.
Inherent Enhancement of Electronic Emission from Hexaboride Heterostructure. . Physical Review Applied, 2, 24004. 2014.
Assessing the reliability of calculated catalytic ammonia synthesis rates. . Science, 345, 197-200. 2014.
Departures from the Adsorption Energy Scaling Relations for Metal Carbide Catalysts. . The Journal of Physical Chemistry C, 118, 13026-13034. 2014.
Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models. . Catalysis Letters, 144, 1425-1432. 2014.
Methanol-to-hydrocarbons conversion: The alkene methylation pathway. . Journal of Catalysis, 314, 159-169. 2014.
DFT Study of Atomically-Modified Alkali-Earth Metal Oxide Films on Tungsten. . The Journal of Physical Chemistry C, 118, 11303-11309. 2014.
Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study. . Physical Chemistry Chemical Physics, 16, 13156-13164. 2014.
Exploring the limits: A low-pressure, low-temperature Haber-Bosch process. . Chemical Physics Letters, 598, 108-112. 2014.
High Pressure CO Hydrogenation Over Bimetallic Pt-Co Catalysts. . Catalysis Letters, 144, 777-782. 2014.
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes. . The Journal of Physical Chemistry Letters, 5, 1516-1521. 2014.
mBEEF: An accurate semi-local Bayesian error estimation density functional. . The Journal of Chemical Physics, 140, 144107. 2014.
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition. . ACS Catalysis, 4, 1226-1233. 2014.
Chemical and Electrochemical Differences in Nonaqueous Li-O2 and Na-O2 Batteries. . The Journal of Physical Chemistry Letters, 5, 1230-1235. 2014.
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: Minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. . Physical Chemistry Chemical Physics, 16, 23930. 2014.
Unifying Kinetic and Thermodynamic Analysis of 2e- and 4e- Reduction of Oxygen on Metal Surfaces. . The Journal of Physical Chemistry C, 118, 6706-6718. 2014.
Effects of d-band shape on the surface reactivity of transition-metal alloys. . Physical Review B, 89, 115114. 2014.
Tuning the MoS2 Edge-Site Activity for Hydrogen Evolution via Support Interactions. . Nano letters, 14, 1381-1387. 2014.
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. . Nature Chemistry, 6, 320-324. 2014.
The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study. . Catalysis Letters, 144, 380-388. 2014.
Electronic Structure Effects in Transition Metal Surface Chemistry. . Topics in Catalysis, 57, 25-32. 2014.
Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001). . Journal of Catalysis, 309, 397-407. 2014.
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets. . Topics in Catalysis, 57, 80-88. 2014.
Unifying Solution and Surface Electrochemistry: Limitations and Opportunities in Surface Electrocatalysis. . Topics in Catalysis, 57, 215-221. 2014.
Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts. . Topics in Catalysis, 57, 33-39. 2014.
Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces. . Physical Chemistry Chemical Physics, 16, 4720-4727. 2014.
Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction. . ChemElectroChem, 1, 67-71. 2014.
Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode. . Nature Communications, 4, 1-6. 2013.
Graphics Processing Unit acceleration of the Random Phase Approximation in the projector augmented wave method. . Computer Physics Communications, 184, 2728-2733. 2013.
In silico search for novel methane steam reforming catalysts. . New Journal of Physics, 15, 125021. 2013.
Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li-O2 batteries. . Energy & Environmental Science, 7, 720-727. 2013.
On the effect of coverage-dependent adsorbate-adsorbate interactions for CO methanation on transition metal surfaces. . Journal of Catalysis, 307, 275-282. 2013.
Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction. . Topics in Catalysis, 57, 245-254. 2013.
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols. . Topics in Catalysis, 57, 135-142. 2014.
Tunneling and Polaron Charge Transport through Li2O2 in Li-O2 Batteries. . The Journal of Physical Chemistry Letters, 4, 3494-3499. 2013.