Effects of surface chlorine atoms on charge distribution and reaction barriers for photocatalytic CO_(2)reduction

作     者：Wendong Zhang Wenjun Ma Yuerui Ma Peng Chen Qingqing Ye Yi Wang Zhongwei Jiang Yingqing Ou Fan Dong Wendong Zhang;Wenjun Ma;Yuerui Ma;Peng Chen;Qingqing Ye;Yi Wang;Zhongwei Jiang;Yingqing Ou;Fan Dong

作者机构：Chongqing Key Laboratory of Green Synthesis and Application&Chongqing Key Laboratory of Inorganic Functional MaterialsCollege of ChemistryChongqing Normal UniversityChongqing401331China Suzhou Industrial Technology Research Institute of Zhejiang UniversityJiangsu215000China Department of ChemistryFaculty of ScienceNational University of SingaporeSingapore117543Singapore Yangtze Delta Region Institute(Huzhou)&Institute of Fundamental and Frontier SciencesUniversity of Electronic Science and Technology of ChinaHuzhou313001China 

出 版 物：《Nano Materials Science》 (纳米材料科学（英文版）)

年 卷 期：2024年第6卷第2期

页      面：235-243页

核心收录：

学科分类：083002[工学-环境工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 081704[工学-应用化学] 081705[工学-工业催化] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China(Grant No.51708078) Natural Science Foundation of Chongqing(Grant No.CSTB2022NSCQ-MSX0815) Science and Technology Research Program of Chongqing Municipal Education Commission(Grant No.KJQN202200542) the Chongqing Innovative Research Group Project(Grant No.CXQT21015) Foundation of Chongqing Normal University(22XLB022) 

主　　题：Surface chlorine atoms Charge distribution Reaction barriers Photocatalytic CO_(2)reduction Bi_(2)WO_(6) 

摘      要：Photocatalytic CO_(2)reduction to produce high value-added carbon-based fuel has been proposed as a promising approach to mitigate global warming ***,the conversion efficiency and product selectivity are still low due to the sluggish dynamics of transfer processes involved in proton-assisted multi-electron *** the formation energy barriers of intermediate products is an effective method to enhance the selectivity and productivity of final *** this study,we aim to regulate the surface electronic structure of Bi_(2)WO_(6)by doping surface chlorine atoms to achieve effective photocatalytic CO_(2)*** Cl atoms can enhance the absorption ability of light,affect its energy band structure and promote charge *** with DFT calculations,it is revealed that surface Cl atoms can not only change the surface charge distribution which affects the competitive adsorption of H_(2)O and CO_(2),but also lower the formation energy barrier of intermediate products to generate more intermediate*COOH,thus facilitating CO ***,this study demonstrates a promising surface halogenation strategy to enhance the photocatalytic CO_(2)reduction activity of a layered structure Bi-based catalyst.