Displaying 51 - 100 of 266
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning. . Journal of Physical Chemistry Letters, 7, 3931. 2016.
Analyzing the Case for Bifunctional Catalysis. . Angewandte Chemie - International Edition, 55, 5210. 2016.
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. . Catalysis Letter, 146, 718. 2016.
Bifunctional alloys for the electroreduction of CO2 and CO. . Physical Chemistry Chemical Physics, 18, 9194. 2016.
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid. . ChemSusChem, 9, 358. 2016.
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide-Derived Copper. . Angewandte Chemie - International Edition, 55, 1450. 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.
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.
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals. . Surface Science, 640, 36-44. 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.
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels. . Physical Review B, 92, 115140. 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.
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.
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.
From the Sabatier Principle to a Predictive Theory of Transition Metal Heterogeneous Catalysis. . Journal of Cataysis, 328, 36-42. 2015.
Toward Controlled Growth of Helicity-Specific Carbon Nanotubes. . The Journal of Physical Chemistry Letters, 6, 2232-2237. 2015.
Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2. . ACS Catalysis, 5, 4075-4081. 2015.
Ultrahigh Surface Area Three-Dimensional Porous Graphitic Carbon from Conjugated Polymeric Molecular Framework. . ACS Central Science, 1, 68-76. 2015.
Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite. . Angewandte Chemie International Edition, 54, 7261-7264. 2015.
New Design Paradigm for Heterogeneous Catalysts. . National Science Review, 2, 140-149. 2015.
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction. . Journal of Physical Chemistry Letters, 6, 2032-2037. 2015.
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction. . Physical Chemistry Chemical Physics, 17, 12722-12727. 2015.
Examining the Linearity of Transition State Scaling Relations. . The Journal of Physical Chemistry C, 119, 10448-10453. 2015.
Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics Probed by Ultrafast X-ray Spectroscopy and Ab Initio Simulations. . Physical Review Letters, 114, 156101. 2015.
Two-Dimensional Metal Dichalcogenides and Oxides for Hydrogen Evolution: A Computational Screening Approach. . The Journal of Physical Chemistry Letters, 6, 1577-1585. 2015.
Surface Energetics of Alkaline-Earth Metal Oxides: Trends in Stability and Adsorption of Small Molecules. . Physical Review B, 91, 155401. 2015.
Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation. . Journal of Physical Chemistry Letters, 6, 4224. 2015.