Improving the Energetic Stability and Electrocatalytic Performance of Au/WSSe Single-Atom Catalyst with Tensile Strain.

ABSTRACT: In the areas of catalysis and renewable energy conversion, the development of active and stable electrocatalysts continues to be a highly desirable and crucial aim. Single-atom catalysts (SACs) provide isolated active sites, high selectivity, and ease of separation from reaction systems, becoming a rapidly evolving research field. Unfortunately, the real roles and key factors of the supports that govern the catalytic properties of SACs remain uncertain. Herein, by means of the density functional theory calculations, in the Au/WSSe SAC, built by filling the single Au atom at the S vacancy site in WSSe monolayer, we find that the powerful binding between the single Au atom and the support is induced by the Au d and W d orbital hybridization, which is caused by the electron tran

SUBMITTER: Zhao S 

PROVIDER: S-EPMC9414615 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature