Grand canonical DFT based constant charge method for electrochemical deuterium/hydrogen evolution reaction micro-kinetics on Pt (1 1 1)
Shibin Wang, Feng Ge, Weiwei Xu, Wenwen Li, Jianguo Wang, Jianguo Wang
Topics & Concepts
ChemistryElectrochemistryKinetic isotope effectTafel equationReaction rate constantDeuteriumDensity functional theoryExchange current densityElectrode potentialPotential energy surfaceThermodynamicsPhysical chemistryComputational chemistryKineticsElectrodeAb initioAtomic physicsOrganic chemistryPhysicsQuantum mechanicsElectrocatalysts for Energy ConversionCO2 Reduction Techniques and CatalystsElectrochemical Analysis and Applications