The distribution effect of sulfur vacancy in 2H–MoS2 monolayer on its H2 generation mechanism from density functional theory
Chao Kong, Yanxia Han, Lijie Hou, Pen-Ji Yan
Topics & Concepts
Tafel equationMonolayerDensity functional theoryChemistryMechanism (biology)Vacancy defectSulfurThermodynamicsActivation barrierPhysical chemistryComputational chemistryChemical physicsPhysicsCrystallographyQuantum mechanicsOrganic chemistryElectrochemistryBiochemistryElectrodeElectrocatalysts for Energy Conversion2D Materials and ApplicationsMXene and MAX Phase Materials