Displaying 1 - 50 of 267
Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte. . Chemistry of Materials, 29, 4330-4340. 2017.
Identifying the active surfaces of electrochemically tuned LiCoO2 for oxygen evolution reaction. . Journal of American Chemical Society. 2017.
Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution. . Nature Communications. 2017.
To address surface reaction network complexity using scaling relations machine learning and DFT calculations. . Nature Communications
Theoretical Insights to Bulk Activity Towards Oxygen Evolution in Oxyhydroxides. . Catalysis Letters, 147. 2017.
Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces. . ACS Catalysis, 7, 2528-2534. 2017.
One- or Two-electron Water Oxidation, Hydroxyl Radical or H2O2 Evolution. . The Journal of Physical Chemistry Letters, 8, 1157-1160. 2017.
Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H 2 O 2. . Reaction Chemistry & Engineering. 2017.
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach. . Journal of Physical Chemistry C, 121, 4261-4269. 2017.
Catalysis in Real Time using X-ray Lasers. . Chemical Physics Letters, 675, 145-173. 2017.
Electrochemical Ammonia Synthesis - The Selectivity Challenge. . ACS Catalysis, 7, 706-709. 2017.
Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands. . Nature Communications. 2017.
Operando investigation of Au-MnOx thin films with improved activity for the oxygen evolution reaction. . Electrochimica Acta, 230, 22-28. 2017.
Mechanistic insights into heterogeneous methane activation. . Physical Chemistry Chemical Physics, 19, 3575-3581. 2017.
Combining theory and experiment in electrocatalysis: Insights into materials design . . Science, 355. 2017.
Bond Order Conservation Strategies in Catalysis Applied to the NH3 Decomposition Reaction. . ACS Catalysis, 7, 864-871. 2017.
Understanding trends in C–H bond activation in heterogeneous catalysis. . Nature Materials, 16, 225-229. 2017.
Active and Stable Ir@Pt Core–Shell Catalysts for Electrochemical Oxygen Reduction . . ACS Energy Letters, 2, 224-229. 2016.
Materials for solar fuels and chemicals. . Nature Materials, 16, 70-81. 2017.
Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface. . ACS Catalysis, 6, 7377-7384. 2016.
Direct and continuous strain control of catalysts with tunable battery electrode materials. . Science, 354, 1031-1036. 2016.
High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration. . Nano Research, 1-15. 2016.
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites. . ACS Catalysis, 6, 6531-6536. 2016.
Exploring Scaling Relations for Chemisorption Energies on Transition‐Metal‐Exchanged Zeolites ZSM‐22 and ZSM‐5. . ChemCatChem, 8, 767-772. 2016.
Methanol Partial Oxidation on Ag(111) from First Principles. . ChemCatChem, 8, 1-6. 2016.
Functional Independent Scaling Relation for ORR/OER Catalysts. . The Journal of Physical Chemistry C, 120, 24910-24916. 2016.
CO-CO coupling on Cu facets: Coverage, strain and field effects. . Surface Science, 654, 56-62. 2016.
Sintering of Pt Nanoparticles via Volatile PtO2: Simulation and Comparison with Experiments. . ACS Catalysis, 6, 7098-7108. 2016.
Electric Field Effects in Electrochemical CO2 Reduction. . ACS Catalysis, 6, 7133-7139. 2016.
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.
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction. . ACS Catalysis, 6, 4428-4437. 2016.
Barriers of Electrochemical CO2 Reduction on Transition Metals. . Organic Process Research and Development, 20, 1424-1430. 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.
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.