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

Nano Materials Science 2024年第2期6卷 235-243页

作者： Wendong Zhang Wenjun Ma Yuerui Ma Peng Chen Qingqing Ye Yi Wang Zhongwei Jiang Yingqing Ou Fan Dong Chongqing Key Laboratory of Green Synthesis and Application&Chongqing Key Laboratory of Inorganic Functional Materials College of ChemistryChongqing Normal UniversityChongqing401331China Suzhou Industrial Technology Research Institute of Zhejiang University Jiangsu215000China Department of Chemistry Faculty of ScienceNational University of SingaporeSingapore117543Singapore Yangtze Delta Region Institute(Huzhou)&Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of ChinaHuzhou313001China

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.

关键词： Surface chlorine atoms Charge distribution reaction barriers Photocatalytic CO_(2)reduction Bi_(2)WO_(6)

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