Catalytic activity of V_(2)CO_(2) MXene supported transition metal single atoms for oxygen reduction and hydrogen oxidation reactions:A density functional theory calculation study

作     者：Zhongjing Deng Xingqun Zheng Mingming Deng Li Li Li Jing Zidong Wei 邓忠晶;郑星群;邓明明;李莉;李静;魏子栋

作者机构：The State Key Laboratory of Power Transmission Equipment&System Security and New TechnologyChongqing Key Laboratory of Chemical Process for Clean Energy and Resource UtilizationChongqing Key Laboratory of Theoretical and Computational ChemistrySchool of Chemistry and Chemical EngineeringChongqing UniversityChongqing 400044China 

基　　金：国家自然科学基金重点项目(21822803 91834301 21576032) 

出 版 物：《Chinese Journal of Catalysis》 (催化学报（英文）)

年 卷 期：2021年第42卷第10期

页      码：1659-1666页

摘      要：Two-dimensional(2D)MXene and single-atom(SA)catalysts are two frontier research fields in catalysis.2D materials with unique geometric and electronic structures can modulate the catalytic performance of supported SAs,which,in turn,affect the intrinsic activity of 2D *** functional theory calculations were used to systematically explore the potential of O-terminated V2C MXene(V_(2)CO_(2))-supported transition metal(TM)SAs,including a series of 3d,4d,and 5d metals,as oxygen reduction reaction(ORR)and hydrogen oxidation reaction(HOR)*** combination of TM SAs and V_(2)CO_(2)changes their electronic structure and enriches the active sites,and consequently regulates the intermediate adsorption energy and catalytic activity for ORR and *** the investigated TM-V_(2)CO_(2)models,Sc-,Mn-,Rh-,and PtMCCh showed high ORR activity,while Sc-,Ti-,V-,Cr-,and Mn-V_(2)CO_(2)exhibited high HOR ***,Mn-and Sc-V_(2)CO_(2)are expected to serve as highly efficient and cost-effective bifunctional catalysts for fuel cells because of their high catalytic activity and *** work provides theoretical guidance for the rational design of efficient ORR and HOR bifunctional catalysts.

主 题 词：Single atoms catalyst MXenes Oxygen reduction reaction Hydrogen oxidation reaction Density functional theory Fuel cells 

学科分类：0808[工学-自动化类] 081705[081705] 08[工学] 0817[工学-轻工类] 

核心收录：

D　O　I：10.1016/S1872-2067(21)63823-8

馆 藏 号：203103684...