Effect of cobalt phosphide (CoP) vacancies on its hydrogen evolution activity <i>via</i> water splitting: a theoretical study
Xiaofei Cao, Yuan Tan, Huaan Zheng, Jun Hu, Xi Chen, Zhong Chen
Abstract
present good stability. The current work has shed light onto the mechanism of water splitting on the surface of phosphide with vacancies. Our study suggests that engineering vacancies on CoP is a feasible route to improve its catalytic activity.
Topics & Concepts
Vacancy defectDensity functional theoryPhosphideDissociation (chemistry)AdsorptionCobaltCatalysisMaterials scienceChemical physicsHydrogenHydrogen atomWater splittingAtom (system on chip)ChemistryNanotechnologyPhysical chemistryCrystallographyComputational chemistryInorganic chemistryOrganic chemistryAlkylPhotocatalysisComputer scienceEmbedded systemElectrocatalysts for Energy ConversionCatalysis and Hydrodesulfurization StudiesCatalytic Processes in Materials Science