文献类型：期刊文献

英文题名：Mechanistic Insights for the Electrocatalytic CO2 Reduction on M2C-Type MXenes

作者：Huang, Kai[1];Qu, Pengyang[1];Wang, Yulin[1];Lian, Cheng[1];Li, Jingkun[1];Su, Haiping[1];Liu, Honglai[1]

机构：[1]East China Univ Sci & Technol, Sch Chem & Mol Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2023

卷号：62

期号：48

起止页码：20716

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20234915178750);WOS:【SCI-EXPANDED(收录号:WOS:001141553900001)】；

基金：This work was sponsored by the National Key Research and Development Program of China (No. 2022YFA1503501), the National Natural Science Foundation of China (No. 22308095), the State Key Laboratory of Clean Energy Utilization (Open Fund Project No. ZJUCEU2021005), the Fundamental Research Funds for the Central Universities (2022ZFJH004), and China Postdoctoral Science Foundation (2022M720049).

语种：英文

外文关键词：Carbides - Chromium compounds - Density functional theory - Design for testability - Electrocatalysts - Formic acid - Transition metals

摘要：Two-dimensional (2D) transition-metal carbides (MXenes) without termination groups have been recognized as excellent electrocatalysts for the CO2 reduction reaction (CO2RR) due to their abundant metal active sites, while the harsh synthesis conditions hinder the mechanism exploration of the CO2RR. In this work, nine M2C-type MXenes (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) were selected to explore their CO2 capture and conversion performance by density functional theory (DFT) calculation. Results show that all nine M2C can effectively adsorb and activate CO2 and tend to generate HCOOH thermodynamically. Among them, V2C and Cr2C with a low limiting potential (U-L) show excellent CO2 reduction performance. Further calculation reveals that V2C has the highest catalytic selectivity due to a high U-L of hydrogen evolution reaction (HER) and a positive U-L(CO2) - U-L(H-2) value. Our results demonstrate that V2C may be the best candidate for the electrocatalytic reduction of CO2 to HCOOH and provide insights into the design of M2C-type MXenes for CO2RR electrocatalysts with high activity and selectivity.