文献类型：期刊文献

英文题名：Theoretical investigation of 2D/2D van der Waals SbPO4/BiOClxBr1-x heterojunctions for photocatalytic water splitting

作者：Zhu, Zi Tao[1];Zhou, Bo Wei[1];Sun, Zheng Dong[1];Ma, Jia Xin[1];Wang, Xiao[1];Zhang, Meng[1]

机构：[1]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China

年份：2024

卷号：26

期号：32

起止页码：21668

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20243216845989);WOS:【SCI-EXPANDED(收录号:WOS:001282549800001)】；

基金：This work was supported by the East China University of Science and Technology. The authors wish to acknowledge Joran Celis and Wei Cao from University of Oulu Finland for their useful discussions and comments.

语种：英文

外文关键词：Bismuth compounds - Bromine compounds - Chlorine compounds - Density functional theory - Redox reactions - Van der Waals forces

摘要：Bismuth halogenoxide (BiOX)-based heterojunctions have garnered considerable attention recently due to their potential to enhance photocatalytic performance. However, the predominant focus on II-type heterojunctions has posed challenges in achieving the requisite band edge positions for efficient water splitting. In this investigation, stable van der Waals SbPO4/BiOClxBr1-x heterojunctions were constructed theoretically by using density-functional theory (DFT). Our findings demonstrate that SbPO4 can modulate the formation of Z-scheme heterojunctions with BiOClxBr1-x. The structural properties of BiOX were preserved, while reaching excellent photocatalytic capabilities with high redox capacities. Further investigation unveiled that the band edge positions of the heterojunctions fully satisfy the oxidation-reduction potential of water. Moreover, these heterojunctions exhibit notable absorption efficiency in the visible range, with absorption increasing as x decreases. Our research provides valuable theoretical insights for the experimental synthesis of high-performance BiOX-based photocatalysts for water splitting, leveraging the unique properties of SbPO4. These insights contribute to the advancement of clean energy technology.