Displaying 1 - 50 of 232
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach. . Journal of Physical Chemistry C. 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.
Mechanistic insights into heterogeneous methane activation. . Physical Chemistry Chemical Physics, 19, 3575-3581. 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.
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.
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.
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.
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.
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.
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.
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.
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.
Activating and Optimizing MoS2 Basal Planes for Hydrogen Evolution through the Formation of Strained Sulfur Vacancies. . Nature Materials, 15, 48-53. 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.
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.
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.