文献类型：期刊文献

英文题名：Enhanced photoactivity and anti-photocorrosion of Z-scheme Zr2CO2/WSe2 heterostructure for overall water splitting

作者：Zhang, Rui[1];Zhuang, Fangfang[1];Zhou, Rui[1];Ma, Jusha[2];Li, Hongbo[1];Wang, Kai[2];Ye, Xiaojun[1];Hao, Guoqiang[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[2]Shanghai Inst Space Power sources, State Key Lab Space Power sources Technol, Shanghai 200245, Peoples R China

年份：2022

卷号：171

外文期刊名：JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

收录：;EI(收录号：20224012836517);WOS:【SCI-EXPANDED(收录号:WOS:000870360000006)】；

基金：This work was supported by East China University of Science and Technology (200237) . This work was financed by Science and Tech- nology Commission of Shanghai Municipality, China [Grant No. 17DZ1201405] .

语种：英文

外文关键词：Z -scheme heterostructure; Photocatalysis; First -principles; Zr2CO2; WSe2

摘要：Enhancing the photocatalytic activity and suppressing the photocorrosion of two-dimensional transition metal dichalcogenides (TMDCs) remain great challenges. Herein, we established a novel heterostructured photocatalyst by stacking Zr2CO2 on a WSe2 monolayer with properties promising to promote the separation of photogenerated carriers and prevent photocorrosion existing in TMDCs. On the basis of first-principles calculations, the Zr2CO2/ WSe2 system exhibits a direct Z-scheme band alignment with a suitable indirect bandgap of 1.35 eV. The Zr2CO2/ WSe2 heterostructure has a low binding energy and high carrier mobilities, which highly benefits the separation and transportation of photogenerated carriers. Concomitantly, the synergistic effect of Zr2CO2 and WSe2 pro-motes the anti-photocorrosion ability of WSe2 monolayer and visible light optical responses of one separate material. Moreover, the Gibbs free energy shifts to negative values and continuously decreases during the process of water splitting into oxygen without additional overpotential under neural conditions, satisfying the thermo-dynamic requirements for water splitting. The solar-to-hydrogen (STH) efficiency of the Zr2CO2/WSe2 is calculated to be 15.57%. These findings shed new insight into the development of the visible-light response Z -scheme system for the high performance and stability of heterostructured photocatalysts.