Displaying 1 - 50 of 201
Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies. . Nature Materials, 15, 48-53. 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.
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.
Computational Catalyst Screening: Scaling, Bond-order and Catalysis. . Catalysis Today. 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.
New Design Paradigm for Heterogeneous Catalysts. . National Science Review, 2, 140-149. 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.
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction. . Journal of Physical Chemistry Letters, 6, 2032-2037. 2015.
Examining the Linearity of Transition State Scaling Relations. . The Journal of Physical Chemistry C, 119, 10448-10453. 2015.
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction. . Physical Chemistry Chemical Physics, 17, 12722-12727. 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.
Trade-offs in Capacity and Rechargeability in nonaqueous Li-O2 Batteries: Solution-driven Growth vs Nucleophilic Stability. . The Journal of Physical Chemistry Letters, 6, 1254-1259. 2015.
Transition-state Scaling Relations in Zeolite Catalysis: Influence of Framework Topology and Acid-site Reactivity. . Catalysis Science & Technology, 5, 2814-2820. 2015.
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts. . ChemCatChem, 7, 1105-1111. 2015.
Probing the Transition State Region in Catalytic CO Oxidation on Ru. . Science, 347, 978-982. 2015.
Interface Controlled Oxidation States in Layered Cobalt Oxide Nano-Islands on Gold . . ACS Nano, 9, 2445-2453. 2015.
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends. . Catalysis Letters, 145, 794-807. 2015.
Benchmarking HER and OER Electrocatalysts for Solar Water Splitting Devices. . Journal of the American Chemical Society, 137, 4347-4357. 2015.
Transition Metal Doped Edge Sites in Vertically Aligned MoS2 Catalysts for Enhanced Hydrogen Evolution. . Nano Research, 8, 566-575. 2015.
Improving Oxygen Electrochemistry Through Nanoscopic Confinement. . ChemCatChem, 7, 738-742. 2015.
An Electrochemical Impedance Spectroscopy Investigation of the Overpotentials in Li–O2 Batteries. . ACS Applied Materials & Interfaces, 7, 4039-4047. 2015.
The Lithium Air Battery: Fundamentals. . Springer. 2014.
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting. . Journal of the American Chemical Society. 2015.
Beyond Lithium Ion Batteries. . The Journal of Physical Chemistry Letters, 6, 300-301. 2015.
On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study. . Chemical Communications, 51, 2621-2624. 2015.
Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping. . Catalysis Science & Technology, 5, 246-253. 2015.
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.