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Catalysis Today, ISSN 0920-5861, 05/2017, Volume 286, pp. 69 - 77
Journal Article
ACS Catalysis, ISSN 2155-5435, 06/2018, Volume 8, Issue 6, pp. 5240 - 5249
Journal Article
Catalysis Today, ISSN 0920-5861, 05/2017, Volume 286, pp. 78 - 84
Density functional theory (DFT) calculations were carried out on a new class of materials in pursuit of nitrogen activation and electrochemical ammonia... 
Mars-van Krevelen mechanism | Electrochemical ammonia synthesis | DFT calculations | Nitrogen activation | Transition metal nitrides | DESIGN | ENERGETICS | CHEMISTRY, PHYSICAL | ENGINEERING, CHEMICAL | FILMS | DFT | REDUCTION | NITROGEN | CHEMISTRY, APPLIED | CATALYSTS | Transition metal compounds | Ammonia | Mars (Planet) | Nitrides | Adsorption | Hydrogen | Analysis | Nitrogen
Journal Article
Electrochimica Acta, ISSN 0013-4686, 2010, Volume 55, Issue 27, pp. 7975 - 7981
We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations. We find that at low overpotentials... 
Reaction mechanism | Oxygen reduction reaction | DFT | Pt | ELECTROLYSIS | ELECTROCHEMISTRY | SINGLE-CRYSTAL SURFACES | PLATINUM | ELECTROCATALYSTS | DIAGRAMS | CATHODE | ACID-SOLUTIONS | POINTS | ALLOY | WATER | Networks | Reduction | Mathematical analysis | Barriers | Density functional theory | Peroxides | Transport | Bonding
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 10/2010, Volume 114, Issue 42, pp. 18182 - 18197
Density functional theory calculations have been performed for the three elementary steps-Tafel, Heyrovsky, and Volmet-involved in the hydrogen oxidation... 
MOLECULAR-DYNAMICS | WORK FUNCTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | ADSORPTION | TRANSITION-METALS | SINGLE-CRYSTAL | ACID-SOLUTIONS | DOUBLE-LAYER | WAVE BASIS-SET | SURFACES
Journal Article
Surface Science, ISSN 0039-6028, 09/2012, Volume 606, Issue 17-18, pp. 1400 - 1404
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 11/2015, Volume 119, Issue 47, pp. 26554 - 26559
Quantum chemical calculations have been used to investigate the rate constant and mechanism of ammonia synthesis on a stepped ruthenium surface at typical... 
MOLECULAR-BEAM | MATERIALS SCIENCE, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL CALCULATIONS | CHEMISTRY, PHYSICAL | CO DISSOCIATION | NANOSCIENCE & NANOTECHNOLOGY | RU SURFACE | ELASTIC BAND METHOD | MINIMUM ENERGY PATHS | N-2 DISSOCIATION | TRANSITION-METAL | SADDLE-POINTS | DISSOCIATIVE CHEMISORPTION
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 11/2017, Volume 121, Issue 43, pp. 24036 - 24045
Density functional theory (DFT) calculations are used in this study to screen for stable and active catalyst material among transition-metal nitrides (TMNs)... 
ELECTROLYTIC HYDROGEN | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | ELASTIC BAND METHOD | PHOSPHIDE NANOPARTICLES | AMBIENT CONDITIONS | ACTIVE EDGE SITES | FUNCTIONAL THEORY CALCULATIONS | ELECTROCATALYTIC PROPERTIES | OXYGEN REDUCTION | WAVE BASIS-SET
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 05/2018, Volume 122, Issue 18, pp. 10078 - 10087
Density functional theory calculations were used to explore reactivity trends of the electrochemical CO2 reduction reaction (CO2RR) toward methanol, methane,... 
FORMIC-ACID | ELECTROREDUCTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | ONSET POTENTIALS | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | COPPER | DISSOCIATIVE ADSORPTION | AMBIENT CONDITIONS | ELECTRO-CATALYSTS | REACTION-MECHANISMS | CARBON-DIOXIDE | SURFACES
Journal Article
Faraday Discussions, ISSN 1359-6640, 12/2016, Volume 195, pp. 619 - 636
An atomic scale model of the electrical double layer is used to calculate the mechanism and rate of electrochemical reduction of CO 2 as well as H 2 formation... 
Methane | Electrodes | Reduction | Electrocatalysts | Carbon dioxide | Mathematical models | Formations | Activation energy
Journal Article
Procedia Computer Science, ISSN 1877-0509, 2015, Volume 51, Issue 1, pp. 1865 - 1871
A detailed understanding of the mechanism of electrochemical reduction of CO to form hydrocarbons can help design improved catalysts for this important... 
Electrocatalysis | Density functional theory | Electrochemical reduction of carbon dioxide | Nudged elastic band
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2008, Volume 466, Issue 1, pp. 68 - 71
We present an atomistic model of the charged solid–electrolyte interface based on DFT where finite-size effects are avoided. A detailed atomistic model based... 
HYDROGEN EVOLUTION | PROTON-TRANSFER REACTIONS | COADSORPTION | OXYGEN REDUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PLATINUM | CHEMISTRY, PHYSICAL | POTENTIALS | DOUBLE-LAYER | ENERGIES | WATER
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 09/2011, Volume 84, Issue 11
Methods to explicitly account for half-cell electrode potentials have recently appeared within the framework of density functional theory. The potential of the... 
OXYGEN | PHYSICS, CONDENSED MATTER | EVOLUTION | INTERFACE | WORK FUNCTION | DOUBLE-LAYER | ADSORPTION | ENERGIES | CELL | WATER
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 2015, Volume 17, Issue 7, pp. 4909 - 4918
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 03/2017, Volume 121, Issue 11, pp. 6141 - 6151
Here we present comprehensive results of theoretical analyses conducted with density functional theory on the (110) texture orientations of the zincblende... 
HYDROGEN EVOLUTION REACTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | TOTAL-ENERGY CALCULATIONS | ELASTIC BAND METHOD | AMBIENT CONDITIONS | OXYGEN REDUCTION | SADDLE-POINTS | MAGNETIC-PROPERTIES | ATMOSPHERIC-PRESSURE | STEAM ELECTROLYSIS | WAVE BASIS-SET
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 01/2012, Volume 14, Issue 3, pp. 1235 - 1245
Theoretical studies of the possibility of forming ammonia electrochemically at ambient temperature and pressure are presented. Density functional theory... 
Journal Article
Catalysis Today, ISSN 0920-5861, 03/2016, Volume 262, Issue C, pp. 36 - 40
The pH dependence of rate of the hydrogen evolution/oxidation reaction HER/HOR is investigated. Based on thermodynamic considerations, a possible explanation... 
Charge transfer reaction | Hydrogen evolution/reduction | Entropic barrier | HYDROGEN OXIDATION | CHEMISTRY, PHYSICAL | DENSITY | ENGINEERING, CHEMICAL | FUNCTIONAL THEORY CALCULATIONS | OXYGEN REDUCTION | KINETICS | INTERFACES | EVOLUTION REACTIONS | CHEMISTRY, APPLIED | WATER | SURFACES | Protons | Catalysis | Hydrogen-ion concentration | Hydrogen | Analysis
Journal Article
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