文献类型：期刊文献

英文题名：Enhanced Photoactivity and Anti-Photocorrosion of Z-Scheme Zr2co2/Wse2Heterostructure for Overall Water Splitting

作者：Zhuang, Fangfang[1]; Zhang, Rui[1]; Zhou, Rui[1]; Li, Hongbo[1]; Ye, Xiaojun[1]; Hao, Guoqiang[1]

机构：[1] School of Materials Science and Engineering, East China University of Science and Technology, Shanghai, 200237, China

年份：2022

外文期刊名：SSRN

收录：EI(收录号：20220383935)

语种：英文

外文关键词：Binding energy - Free energy - Gibbs free energy - Light - Monolayers - Photocatalytic activity - Selenium compounds - Solar power generation - Transition metals

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 photocatalystby stackingZr2CO2on a WSe2monolayerwithpropertiespromising to promote the sepatation of electrons and holes and prevent photocorrosion existing in TMDCs. On the basis of first-principles calculations, the Zr2CO2/WSe2system exhibits a direct Z-scheme band alignment with a suitable indirect bandgap of 1.35 eV. The Zr2CO2/WSe2heterostructure has a low binding energy and high carrier mobilities, which highly benefits the separation and transportation of photogenerated carriers. Concomitantly, the synergistic effect of Zr2CO2and WSe2promotes the anti-photocorrosion ability of WSe2monolayer 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 thermodynamic requirements for water splitting. The solar-to-hydrogen (STH) efficiency of the Zr2CO2/WSe2is 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. ? 2022, The Authors. All rights reserved.