中文版 | English
CSpace
Binary alloys for electrocatalytic CO2 conversion to hydrocarbons and alcohols
Su, Dai-Jian1; Xiang, Shi-Qin1; Jiang, Yimin1; Liu, Xiaohong2; Zhang, Wei2; Zhao, Liu-Bin1
2023-10-30
摘要Bimetallic alloys are expected to create superior catalytic performance that cannot be achieved on monometallic catalysts by regulations of both electronic and surface structures. In this work, the reaction mechanism and catalytic kinetics of electrochemical CO2 conversion on nine IB group metal binary alloys are studied by using DFT computations. Various reduction products, from CO to CO-beyond products and from C-1 to C-2 hydrocarbons and alcohols, can be produced on different bimetallic catalysts by controlling their reaction kinetics of competing O-H bond formation, C-H bond formation, and C-C coupling. Among all the studied binary alloys, Au-Ag alloys show enhanced CO production ability with respect to elemental Au and Ag. Cu1/4Au3/4 gives the best performance to catalyze CO2 conversion to methane and methanol as a result of simultaneously promoting CORR activity and suppressing HER side reaction. By adjusting the CORR pathway through COH* intermediate, the C-C coupling barriers are lowered on Cu3/4Ag1/4 and Cu3/4Au1/4 catalysts, which deliver potential capacity to catalyze CO2 transformation to C-2 products.
关键词CO2 reduction reaction Electrocatalysts Reaction kinetics Catalytic selectivity Density functional theory
DOI10.1016/j.apsusc.2023.157734
发表期刊APPLIED SURFACE SCIENCE
ISSN0169-4332
卷号635页码:9
通讯作者Zhang, Wei(zhangwei@cigit.ac.cn) ; Zhao, Liu-Bin(lbzhao@swu.edu.cn)
收录类别SCI
WOS记录号WOS:001032972400001
语种英语