Mo_(2)B_(2)O_(2) MBene for Efficient Electrochemical CO Reduction to C_(2) Chemicals:Computational Exploration

作     者：Bikun Zhang Jianwen Jiang 

作者机构：Department of Chemical and Biomolecular EngineeringNational University of SingaporeSingapore 117576Singapore 

出 版 物：《Energy & Environmental Materials》 (能源与环境材料（英文）)

年 卷 期：2024年第7卷第6期

页      面：342-350页

核心收录：

学科分类：081704[工学-应用化学] 08[工学] 0817[工学-化学工程与技术] 

基　　金：the A*STAR LCER-FI project(LCERFI01-0033 U2102d2006) the Ministry of Education of Singapore and the National University of Singapore(C-261-000-207-532/C-261-000-777-532 and R-279-000-574-114)for financial support 

主　　题：C_(2) chemicals C-C coupling density-functional theory MBene Mo2B2O2 

摘      要：Emerging as a new class of two-dimensional materials with atomically thin layers,MBenes have great potential for many important applications such as energy storage and *** mitigating carbon footprint,there has been increasing interest in CO_(2)/CO conversion on MBenes,but mostly focused on C_(1) products.C^(2+) chemicals generally possess higher energy densities and wider applications than C_(1) ***,C–C coupling is technically challenging because of high energy requirement and currently few catalysts are suited for this ***,we explore electrochemical CO reduction reaction to C_(2) chemicals on Mo_(2)B_(2)O_(2) MBene via density-functional theory ***,the most favorable CO–COH coupling is revealed to be a spontaneous and barrierless process,making Mo_(2)B_(2)O_(2) an efficient catalyst for C–C *** C_(1) and C_(2) chemicals,ethanol is predicted to be the primary ***,by charge and bond analysis,it is unraveled that there exist significantly more unbonded electrons in the C atom of intermediate*COH than other C_(1) intermediates,which is responsible for the facile C–C *** an atomic scale,this work provides microscopic insight into C–C coupling process and suggests Mo_(2)B_(2)O_(2) a promising catalyst for electrochemical CO reduction to C_(2) chemicals.