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

Cen-Feng Fu; Xingxing Li; Jinlong Yang

doi:10.1039/d0sc06132h

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

Chem Sci. 2021 Jan 13;12(8):2863-2869. doi: 10.1039/d0sc06132h.

Authors

Cen-Feng Fu¹, Xingxing Li¹, Jinlong Yang¹

Affiliation

¹ Hefei National Laboratory of Physical Science at the Microscale, Department of Chemical Physics, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China Anhui 230026 China jlyang@ustc.edu.cn.

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.