文献类型：期刊文献

英文题名：Strain-driven electronic structure modulation in ZrO2/ZnIn2S4 S-scheme heterojunctions: a theoretical study of multiscale modelling

作者：Zhang, Zhengdai[1];Yang, Danhui[1];Yang, Yizhou[1];Zhou, Fanghe[1];Zhao, Lixia[2];Wang, Yawei[2];Yang, Xuejing[1]

机构：[1]East China Univ Sci & Technol, Natl Engn Res Ctr Ind Wastewater Detoxicat & Resou, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Res Ctr Ecoenvironm Sci, China State Key Lab Environm Chem & Ecotoxicol, Beijing 100085, Peoples R China

年份：2025

卷号：27

期号：43

起止页码：23301

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;EI(收录号：20260119842950);WOS:【SCI-EXPANDED(收录号:WOS:001596565000001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (no. 22222602, 52400080 and 22406056) and the Fundamental Research Funds for the Central Universities of China.

语种：英文

外文关键词：Charge density - Composite films - Density functional theory - Efficiency - Electronic structure - Hydrogen production - Indium compounds - Photocatalytic activity

摘要：Photocatalytic hydrogen generation via water splitting offers an environmentally benign route to obtain green and sustainable energy. However, limited photocatalytic efficiency arising from rapid electron-hole recombination remains a critical challenge in the catalysis process. S-scheme heterojunctions leverage interfacial internal electric fields (IEFs) to drive charge separation, as the photocatalytic performance can be effectively enhanced by modulating field intensity. In response to the pressing demand for solar-to-hydrogen (STH) conversion efficiency improvement, this study proposes a scalable strategy for industrial photocatalytic systems through hydrodynamic strain engineering of catalyst particles to design a physical stimulation strategy for improving the photocatalytic performance of the S-scheme heterojunction. By employing hydrocyclone-induced high-frequency periodic oscillatory loading, interfacial strain displacements of up to 0.6 & Aring; were achieved in ZrO2/ZnIn2S4 heterojunctions, as quantified through finite element analysis. Density functional theory calculations elucidate the strain-dependent electronic restructuring, revealing interlayer spacing as a critical determinant of interfacial charge density distribution. Vertical compressive strain was found to intensify interfacial electron coupling, significantly reinforcing the IEF. Consequently, the strain-electronic interaction establishes a structure-activity relationship where optimized strain states accelerate photogenerated carrier separation. This study proposes an industrially scalable strategy for photocatalytic hydrogen evolution, utilizing hydrocyclone-mediated particle strain engineering to amplify the carrier separation efficiency inherent in the S-scheme heterojunction.