Electronegativity principle for hydrogen evolution activity using first-principles calculations
Yi An, Min Ouyang, Shaoyu Kong, Guangjin Wang, Xiaobo Chen
Abstract
Catalysts with lower Mulliken electronegativity χ exhibit higher catalytic activity. This electronegativity principle is reaction route and pH independent and is founded on the thermoneutral requirement on Δ G H .
Topics & Concepts
ElectronegativityCatalysisComputational chemistryChemistryMulliken population analysisThermodynamicsHydrogenPhysical chemistryDensity functional theoryOrganic chemistryPhysicsElectrocatalysts for Energy ConversionElectrochemical Analysis and ApplicationsAdvanced battery technologies research