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 MoSe(2)/Ti(2)CO(2) heterojunction that features promising resistance to both electron-hole recombination and photocorrosion existing in TMDs. By means of first-principles calculations, the MoSe(2)/Ti(2)CO(2) heterojunction is demonstrated to be a direct Z-scheme photocatalyst for overall water splitting with MoSe(2) and Ti(2)CO(2) 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 MoSe(2) to Ti(2)CO(2) as well as the anti-photocorrosion ability of Ti(2)CO(2) 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.