A rationally designed two-dimensional MoSe₂/Ti₂CO₂ heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron-hole recombination and photocorrosion.

ABSTRACT: Electron-hole recombination and photocorrosion are two challenges that seriously limit the application of two-dimensional (2D) transition metal dichalcogenides (TMDs) for photocatalytic water splitting. In this work, we propose a 2D van der Waals MoSe₂/Ti₂CO₂ heterojunction that features promising resistance to both electron-hole recombination and photocorrosion existing in TMDs. By means of first-principles calculations, the MoSe₂/Ti₂CO₂ heterojunction is demonstrated to be a direct Z-scheme photocatalyst for overall water splitting with MoSe₂ and Ti₂CO₂ serving as photocatalysts for hydrogen and oxygen evolution reactions, respectively, which is beneficial to electron-hole separation. The ultrafast migration of photo-generated holes from MoSe₂ to Ti₂CO₂ as well as the anti-photocorrosion ability of Ti₂CO₂ are responsible for photocatalytic stability. This heterojunction is experimentally reachable and exhibits a high solar-to-hydrogen efficiency of 12%. The strategy proposed here paves the way for developing 2D photocatalysts for water splitting with high performance and stability in experiments.

SUBMITTER: Fu CF 

PROVIDER: S-EPMC8179368 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature