Displaying 301 - 350 of 550
Comparative Analysis of Cobalt Oxide Nanoisland Stability and Edge Structures on Three Related Noble Metal Surfaces: Au(111), Pt(111) and Ag(111). . Topics in Catalysis. 2016.
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction. . Science, 353, 1011-1014. 2016.
Chemical Bond Activation Observed with an X-ray Laser. . Journal of Physical Chemistry Letters, 7, 3647-3651. 2016.
Computational Catalyst Screening: Scaling, Bond-order and Catalysis. . Catalysis Today, 272, 6-13. 2016.
Two-Dimensional Materials as Catalysts for Energy Conversion. . Catalysis Letters, 46, 1917-1921. 2016.
Barriers of Electrochemical CO2 Reduction on Transition Metals. . Organic Process Research and Development, 20, 1424-1430. 2016.
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction. . ACS Catalysis, 6, 4428-4437. 2016.
Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution . . ACS Energy Letters, 1, 589-594. 2016.
Hydrodeoxygenation of phenol to benzene and cyclohexane on Rh (111) and Rh (211) surfaces: Insights from density functional theory. . Journal of Physical Chemistry C, 120, 18529-18537. 2016.
mBEEF-vdW: Robust fitting of error estimation density functionals. . Physical Review B, 93, 235162. 2016.
Dynamical Observation and Detailed Description of Catalysts under Strong Metal–Support Interaction. . Nano Letters, 16, 4528-4534. 2016.
Framework for Scalable Adsorbate–Adsorbate Interaction Models. . The Journal of Physical Chemistry C, 120, 13087-13094. 2016.
Molybdenum Disulfide as a Protection Layer and Catalyst for Gallium Indium Phosphide Solar Water Splitting Photocathodes . . Journal of Physical Chemistry Letters, 7, 2044-2049. 2016.
Mesoporous platinum nickel thin films with double gyroid morphology for the oxygen reduction reaction. . Nano Energy, 29, 243-248. 2016.
Trends in the Thermodynamic Stability of Ultrathin Supported Oxide Films. . Journal of Physical Chemistry C, 120, 10351-10360. 2016.
Modeling the Interface of Platinum and α-Quartz(001): Implications for Sintering. . Journal of Physical Chemistry C, 120, 10340-10350. 2016.
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite. . ACS Catalysis, 6, 3760-3766. 2016.
Gold-supported cerium-doped NiOx catalysts for water oxidation. . Nature Energy, 1, 16053. 2016.
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.
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.
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.
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.
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.
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.
Enhancement Effect of Noble Metals on Manganese Oxide for the Oxygen Evolution Reaction. . Journal of Physical Chemistry Letters, 6, 4178-4183