Displaying 1 - 50 of 382
Adsorption on transition metal surfaces: Transferability and accuracy of DFT using the ADS41 dataset. . Physical Review B, 100, 035439. 2019.
High-throughput screening of solid-state Li-ion conductors using lattice-dynamics descriptors. . iScience, 16, 270-282. 2019.
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111). . Journal of Physical Chemistry A. 2019.
pH effects on hydrogen evolution and oxidation over Pt(111): Insights from first principles. . ACS Catalysis. 2019.
Trends in Oxygen Electrocatalysis of 3d-Layered (Oxy)(Hydro)Oxides. . ChemCatChem. 2019.
Stabilization of reactive Co4O4 cubane oxygen-evolution catalysts within porous frameworks. . Proceedings of the national academy of sciences. 2019.
High-throughput calculations of catalytic properties of bimetallic alloy surfaces. . Scientific Data , 6, 76. 2019.
Catalysis-Hub.org, an open electronic structure database for surface reactions. . Nature Scientific Data, 6, 75. 2019.
Machine Learning for Computational Heterogeneous Catalysis. . ChemCatCehm. 2019.
Multi-ion Conduction in Li3OCl Glass Electrolytes. . Journal of Physical Chemistry Letters, 10, 2264-2269. 2019.
The Role of Aluminum in Promoting Ni–Fe–OOH Electrocatalysts for the Oxygen Evolution Reaction. . ACS Applied Energy Materials, 2, 3488. 2019.
Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision. . The Journal of Physical Chemistry Letters, 10, 1852-1859. 2019.
Revealing the synergy between oxide and alloy phases on the performance of bimetallic In-Pd catalysts for CO2 hydrogenation to methanol. . ACS Catalysis, 9, 3399-3412. 2019.
Electrochemical flow cell enabling operando probing of electrocatalyst surfaces by X-ray spectroscopy and diffraction. . Physical Chemistry Chemical Physics, 21, 5402-5408. 2019.
Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation. . Journal of Physical Chemistry A, 123, 2281-2285. 2019.
Absence of Oxidized Phases in Cu under CO Reduction Conditions. . ACS Energy Letters, 4, 803-804. 2019.
A coordination-based model for transition metal alloy nanoparticles. . Nanoscale, 11, 4438-4452. 2019.
Enhancing Electrocatalytic Water Splitting by Strain Engineering. . Advanced Materials. 2019.
Development of MoP catalysts for higher alcohol synthesis from syngas by exploiting support and promoter effects. . Energy Technology. 2019.
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper. . Nature Communications, 10. 2019.
Prediction of stable and active (oxy-hydro) oxide nanoislands on noble metal supports for electrochemical oxygen reduction reaction. . ACS Applied Materials & Interfaces. 2018.
Gas-Diffusion Electrodes for Carbon Dioxide Reduction: A New Paradigm. . ACS Energy Letters, 4, 317-324. 2019.
An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces. . Surface Science, 681, 122. 2019.
Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single Atom Catalysts. . Journal of Physical Chemistry C, 122 , 29307. 2018.
Combining Experiment and Theory to Unravel the Mechanism of Two-Electron Oxygen Reduction at a Selective and Active Co-Catalyst. . ACS Catalysis. 2018.
Comparison of Sintering by Particle Migration and Ripening through First-Principles-Based Simulations. . The Journal of Physical Chemistry C. 2018.
Improved CO2 reduction activity towards C2+ alcohols on a tandem gold on copper electrocatalyst. . Nature Catalysis, 1, 764-771. 2018.
Theoretical and Experimental Studies of CoGa Catalysts for the Hydrogenation of CO2 to Methanol. . Catalysis Letters, 148, 3583-3591. 2018.
Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes. . ACS Catalysis, 8, 10555. 2018.
Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys. . ACS Catalysis, 8, 10148-10155. 2018.
Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping. . The Journal of Physical Chemistry C, 122 , 22544-22548. 2018.
Discovery of a highly active molybdenum phosphide catalyst for methanol synthesis from CO and CO2. . Angewandte Chemie, 130, 15265-15270. 2018.
Low-Temperature Methane Partial Oxidation to Syngas with Modular Nanocrystal Catalysts. . ACS Applied Nano Materials, 1 , 5258-5267. 2018.
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer. . Nature Communications, 9, 3202 . 2018.
Direct Methane to Methanol: The Selectivity-Conversion Limit and Design Strategies. . ACS Catalysis, 8, 6894. 2018.
Theoretical investigation of methane oxidation on Pd (111) and other metallic surfaces. . The Journal of Physical Chemistry C, 122, 16023-16032. 2018.
Theoretical Investigations of Transition-Metal Surface Energies Under Lattice Strain and CO Environment. . The Journal of Physical Chemistry C, 122 , 14481-14487. 2018.
The Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction. . Journal of Physical Chemistry C, 122 , 16209-16215. 2018.
Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide. . Journal of the American Chemical Society, 140, 7851-7859. 2018.
On the Nature of Lone Pair–Surface Bonds and Their Scaling Relations. . Inorganic Chemistry, 57 , 7222-7238. 2018.
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis. . Physical Chemistry Chemical Physics, 20, 4982. 2018.
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. . Physical Chemistry Chemical Physics, 20, 3813-3818. 2018.
The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts. . Catalysis Letters, 148, 289
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces. . The Journal of Physical Chemistry C, 121, 19807-19815. 2017.
Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis. . ACS Catalysis, 8, 4017-4024. 2018.
Spin Uncoupling in Chemisorbed OCCO and CO2–Two High-Energy Intermediates in Catalytic CO2 Reduction. . The Journal of Physical Chemistry C, 122, 12251-12258. 2018.
Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes. . ACS Applied Energy Materials, 1, 1990-1999. 2018.
Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene. . ACS Central Science, 3, 1286-1293. 2017.
Structure‐Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability. . ChemCatChem, 10, 1643-1650. 2018.
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications. . Chem Cat Chem, 10, 1-7. 2018.