Displaying 351 - 400 of 582
Potential Dependence of Electrochemical Barriers from ab Initio Calculations. . Journal of Physical Chemistry Letters, 7, 1686-1690. 2016.
On the pH dependence of electrochemical proton transfer barriers. . Catalysis Today, 262, 36-40. 2016.
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories. . ACS Catalysis, 6, 3227-3235. 2016.
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties. . ACS Central Science, 2, 201-209. 2016.
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid. . ChemSusChem, 9, 358. 2016.
Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au-Cd alloys. . Journal of Catalysis, 343, 215. 2016.
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. . Catalysis Letter, 146, 718. 2016.
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper. . Angewandte Chemie - International Edition, 55, 1450. 2016.
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning. . Journal of Physical Chemistry Letters, 7, 3931. 2016.
Bifunctional alloys for the electroreduction of CO2 and CO. . Physical Chemistry Chemical Physics, 18, 9194. 2016.
Analyzing the Case for Bifunctional Catalysis. . Angewandte Chemie - International Edition, 55, 5210. 2016.
Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts. . Science, 352, 333-337. 2016.
Chemical and Phase Evolution of Amorphous Molybdenum Sulfide Catalysts for Electrochemical Hydrogen Production. . ACS Catalysis, 10, 624-632. 2016.
Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. . ACS Catalysis, 6, 2590-2602. 2016.
Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies. . Nature Materials, 15, 48-53. 2016.
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C2+ Oxygenate Production. . Journal of the American Chemical Society, 138, 3705-3714. 2016.
Tuning Composition and Activity of Cobalt Titanium Oxide Catalysts for the Oxygen Evolution Reaction. . Electrochimica Acta, 193, 240-245. 2016.
Band edge engineering of oxide photoanodes for photoelectrochemical water splitting: Integration of subsurface dipoles with atomic-scale control. . Advanced Energy Materials, 6, 1502154. 2016.
Improving the Photoelectrochemical Performance of Hematite by Employing a High Surface Area Scaffold and Engineering Solid-Solid Interfaces. . Advanced Materials Interfaces, 3, 1500626. 2016.
Elucidating the electronic structure of supported gold nanoparticles and its relevance to catalysis by means of hard X-ray photoelectron spectroscopy. . Surface Science, 650, 24-33. 2016.
Engineering cobalt phosphide (CoP) thin film catalysts for enhanced hydrogen evolution activity on silicon photocathodes. . Advanced Energy Materials, 6, 1501758. 2015.
Benchmarking nanoparticulate metal oxide electrocatalysts for the alkaline water oxidation reaction. . Journal of Materials Chemistry A, 4, 3068-3076. 2015.
Electrooxidation of Alcohols with Electrode-Supported Transfer Hydrogenation Catalysts . . ACS Catalysis, 5, 7343-7349. 2015.
Mechanistic insights into nitrogen fixation by nitrogenase enzymes. . Physical Chemistry Chemical Physics, 17, 29541-29547. 2015.
Degree of rate control approach to computational catalyst screening. . Journal of Catalysis, 330, 197-207. 2015.
Interfacial Challenges in Solid-State Li Ion Batteries. . Journal of Physical Chemistry Letters, 6, 4599-4604. 2015.
Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid. . ACS Catalysis, 5, 6579-6586. 2015.
Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory. . Journal of Physical Chemistry Letters, 6, 175-179. 2015.
Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state. . Surface Science, 640, 80-88. 2015.
Using microkinetic analysis to search for novel anhydrous formaldehyde production catalysts. . Surface Science, 641, 105-111. 2015.
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. . Surface Science, 640, 36-44. 2015.
Enhancement Effect of Noble Metals on Manganese Oxide for the Oxygen Evolution Reaction. . Journal of Physical Chemistry Letters, 6, 4178-4183
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. . Physical Review B, 92, 115140. 2015.
Polymer Electrolyte Membrane Electrolyzers Utilizing Non-precious Mo-based Hydrogen Evolution Catalysts . . ChemSusChem, 8, 3512-3519. 2015.
Synthesis of thin film AuPd alloys and their investigation for electrocatalytic CO2 reduction . . Journal of Materials Chemistry, 3, 20185-20194. 2015.
Surface Tension Effects on the Reactivity of Metal Nanoparticles. . The Journal of Physical Chemistry Letters, 6, 3797-3801. 2015.
Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends. . Energy & Environmental Science, 8, 3022-3029. 2015.
Mapping Photoelectrochemical Current Distribution at Nanoscale Dimensions on Morphologically Controlled BiVO4 . . Journal of Physical Chemistry Letters, 6, 3702-3707. 2015.
Predicting Promoter-Induced Bond Activation on Solid Catalysts Using Elementary Bond Orders. . The Journal of Physical Chemistry Letters, 6, 3670-3674. 2015.
Theoretical Insights into the Hydrogen Evolution Activity of Layered Transition Metal Dichalcogenides. . Surface Science, 640, 133-140. 2015.
CoTiOx Catalysts for the Oxygen Evolution Reaction . . Journal of the Electrochemical Society, 162, H841-H846. 2015.
Theoretical Limits to the Anode Potential in Aqueous Mg-Air Batteries. . Journal of Physical Chemistry C, 119, 19660-19667. 2015.
Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces. . Journal of Physical Chemistry C, 119, 20023-20029. 2015.
Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not?. . Journal of Catalysis, 328, 43-48. 2015.
Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides. . The Journal of Physical Chemistry C, 119, 17662-17666. 2015.
Engineering high-performance Pd core–MgO porous shell nanocatalysts via heterogeneous gas-phase synthesis. . Nanoscale, 7, 13387-13392. 2015.
Electrochemical Barriers Made Simple. . Journal of Physical Chemistry Letters, 6, 2663-2668. 2015.
Enhancing Catalytic CO oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+. . ACS Catalysis, 5, 4485-4491. 2015.
Low Barrier Carbon Induced CO Dissociation on Stepped Cu. . Physical Review Letters, 114, 246101. 2015.
The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations. . ChemSusChem, 8, 2180-2186. 2015.