Defect induced electrocatalytic hydrogen properties of pentagonal PdX<sub>2</sub> (X = S, Se)
Jingjing Li, Dan Liang, Gang Liu, Baonan Jia, Jingyu Cao, Jinbo Hao, Pengfei Lu
Abstract
value and the highest exchange current density. Further analysis of charge transfer and band structures were described that the introduce of vacancies efficiently regulates the electronic properties, resulting in the diminution of bandgap, and accelerates the charge transfer, thereby contributing to an enhanced electron environment for HER process. Our results provide a theoretical guidance for the applications of pentagonal transition-metal dichalcogenides as catalysts of hydrogen evolution reaction.
Topics & Concepts
Vacancy defectCatalysisHydrogenMaterials scienceGibbs free energyTransition metalBand gapPhysical chemistryChemistryCrystallographyOptoelectronicsPhysicsThermodynamicsBiochemistryOrganic chemistryElectrocatalysts for Energy ConversionChalcogenide Semiconductor Thin FilmsMXene and MAX Phase Materials