Displaying 1 - 50 of 452
Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling. . Journal of Energy Chemistry. 2020.
Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores. . ACS Catal.. 2020.
Scaling Relationships and Volcano Plots in Homogeneous Catalysis. . The Journal of Physical Chemistry Letters, 11, 8518-8526. 2020.
Enhanced alcohol production over binary Mo/Co carbide catalysts in syngas conversion. . Journal of Catalysis, 391, 446-458. 2020.
Direct Characterization of Atomically Dispersed Catalysts: Nitrogen‐Coordinated Ni Sites in Carbon‐Based Materials for CO2 Electroreduction. . Advanced Energy Materials, 2001836. 2020.
From electricity to fuels: Descriptors for C1 selectivity in electrochemical CO2 reduction. . Applied Catalysis B: Environmental. 2020.
Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction. . ACS Applied Materials & Interfaces, 12, 39074-39081. 2020.
Enhanced CO tolerance of Pt clusters supported on graphene with lattice vacancies. . Physical Review B, 102, 075408. 2020.
Autonomous intelligent agents for accelerated materials discovery. . Chemical Science, 11, 8517-8532. 2020.
Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111). . The Journal of Physical Chemistry C. 2020.
Active Learning Accelerated Discovery of Stable Iridium-oxide Polymorphs for the Oxygen Evolution Reaction. . Journal of Chemistry of Materials. 2020.
Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights. . Proceedings of the National Academy of Sciences, 117, 14721-14729. 2020.
Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111) and Au(100) Electrodes. . Journal of Physical chemistry C. 2020.
Dipole-Field Interactions Determine the CO2 Reduction Activity of 2D Fe–N–C Single-Atom Catalysts. . ACS Catalysis, 10, 7826-7835. 2020.
Highly Active Bifunctional Oxygen Electrocatalytic Sites Realized in Ceria–Functionalized Graphene. . Advanced Sustainable Systems . 2020.
A Cyclic Electrochemical Strategy to Produce Acetylene from CO2, CH4, or Alternative Carbon Sources. . Sustainable Energy Fuels, 4, 2752-2759. 2020.
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches. . The Journal of Chemical Physics, 152, 144703. 2020.
Nitride or Oxynitride? Elucidating the Composition–Activity Relationships in Molybdenum Nitride Electrocatalysts for the Oxygen Reduction Reaction. . Chemistry of Materials, 32, 2946-2960. 2020.
Ultrastable molybdenum disulfide-based electrocatalyst for hydrogen evolution in acidic media. . Journal of Power Sources, 456, 227998. 2020.
Predicting metal–metal interactions. I. The influence of strain on nanoparticle and metal adlayer stabilities. . The Journal of Chemical Physics, 152, 094701. 2020.
Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights. . The Journal of Chemical Physics, 152, 094702. 2020.
Implications of the Fractional Charge of Hydroxide at the Electro-Chemical Interface. . Physical Chemistry Chemical Physics
Micro-Kinetic Model of Electrochemical Carbon Dioxide Reduction over Platinum in Non-Aqueous Solvents. . Physical Chemistry Chemical Physics. 2020.
Selective reduction of CO to acetaldehyde with CuAg electrocatalysts. . Proceedings of the National Academy of Sciences. 2020.
Interpreting Tafel Behavior of Consecutive Electrochemical Reactions through Combined Thermodynamic and Steady State Microkinetic Approaches. . Energy & Environmental Science, 13, 622-634. 2020.
Understanding the Origin of Highly Selective CO2 Electroreduction to CO on Ni, N-doped Carbon Catalysts. . Angewandte Chemie International Edition. 2020.
Double layer charging driven carbon dioxide adsorption limits the rate of electrochemical carbon dioxide reduction on Gold. . Nature Communications, 11, 33. 2020.
A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH3 Electrosynthesis. . ChemElectroChem, 7, 1542-1549. 2020.
Mechanisms of two-electron and four-electron electrochemical oxygen reduction reactions at nitrogen-doped reduced graphene oxide. . ACS Catalysis, 10, 852-863. 2020.
Confined local oxygen gas promotes electrochemical water oxidation to hydrogen peroxide. . Nature Catalysis, 3, 125-134. 2020.
Synergistic enhancement of electrocatalytic CO2 reduction to C2 oxygenates at nitrogen-doped nanodiamonds/Cu interface. . Nature Nanotechnology, 15, 131-137. 2020.
The Materials Research Platform: Defining the Requirements from User Stories. . Matter, 1, 1433-1438. 2019.
Understanding Structure-Property Relationships of MoO3-Promoted Rh Catalysts for Syngas Conversion to Alcohols. . Journal of American Chemical Society. 2019.
Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics. . Journal of Chemical Theory and Computation, 15, 6895-6906. 2019.
Improved Oxygen Reduction Reaction Activity of Nanostructured CoS2 through Electrochemical Tuning. . ACS Aplied Energy Materials. 2019.
Accessing the C–C transition state energy on transition metals. . Physical Chemistry Chemical Physics. 2019.
A non-precious metal hydrogen catalyst in a commercial polymer electrolyte membrane electrolyser. . Nature Nanotechnology, 14, 1071-1074. 2019.
Surface Engineering of 3D Gas Diffusion Electrodes for High‐Performance H2 Production with Nonprecious Metal Catalysts . . Advanced Energy Materials, 1901824. 2019.
Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates. . Nature Energy. 2019.
A Two-Dimensional MoS2 Catalysis Transistor by Solid-State Ion Gating Manipulation and Adjustment (SIGMA). . Nano Letters. 2019.
ZnO As an Active and Selective Catalyst for Electrochemical Water Oxidation to Hydrogen Peroxide. . ACS Catalysis, 9, 4593-4599. 2019.
Aqueous Electrochemical Reduction of Carbon Dioxide and Carbon Monoxide into Methanol with Cobalt Phthalocyanine. . Angewandte Chemie International Edition, 58. 2019.
Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination. . Nature Communications, 10, 3997. 2019.
Systematic Investigation of Iridium-Based Bimetallic Thin Film Catalysts for the Oxygen Evolution Reaction in Acidic Media Authors. . ACS Applied Materials and Interfaces. 2019.
Catalyst deactivation via decomposition into single atoms and the role of metal loading. . Nature Catalysis, 2, 748-755. 2019.
Understanding cation effects in electrochemical CO2 reduction. . Energy and Environmental Science. 2019.
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset. . Physical Review B, 100, 035439. 2019.
Strategies toward Selective Electrochemical Ammonia Synthesis. . ACS Catalysis, 9, 8316-8324. 2019.
Electro-Oxidation of Methane on Platinum under Ambient Conditions. . ACS Catalysis, 98, 7578-7587. 2019.