A Synergistic effect on the atomic cluster M<sub>4</sub> supported on MN<sub>4</sub>-graphene (M = Fe, Ni) for the hydrogen evolution reaction
Jiake Cui, Xiaojing Liu, Yongxue Wei, Xiangjian Shen
Abstract
-Gr is only -0.168 eV with the best exchange current. We further explored the pH effect on the HER performance and determined the ideal pH range of these potential model catalysts. Four model catalysts can follow the Volmer-Tafel pathway if considering the implicit solvation effect. These results provide an effective guidance for the rational design of electro-catalysts.
Topics & Concepts
Tafel equationGrapheneCatalysisDensity functional theoryChemistryGibbs free energyHydrogenSolvationPhysical chemistryCluster (spacecraft)Exchange current densityAdsorptionInorganic chemistryComputational chemistryNanotechnologyMaterials scienceThermodynamicsMoleculePhysicsOrganic chemistryProgramming languageElectrodeComputer scienceElectrochemistryElectrocatalysts for Energy ConversionAdvanced Photocatalysis TechniquesNanomaterials for catalytic reactions