Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions

doi:10.1039/d0nr03632c

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2020专题

	Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions
	Li, Lei ; Li, Baihai ; Guo, Haoran ; Li, Yanle ; Sun, Chenghua ; Tian, Ziqi ; Chen, Liang
刊名	NANOSCALE
	2020
卷号	12 期号:29 页码:15880-15887
关键词	HYDROGEN EVOLUTION REACTION TOTAL-ENERGY CALCULATIONS ELECTROCHEMICAL REDUCTION MONOLAYER MXENE CARBON-DIOXIDE ELECTROREDUCTION TRANSITION CONVERSION NANOSHEETS METHANE
DOI	10.1039/d0nr03632c
英文摘要	In this study, using the density functional theory calculations, we present a strategy to improve the activity and selectivity of electrocatalytic CO reduction reactions (CORRs) towards CH(4)production occurring on single transition metal (TM) atoms embedded in a defective MXene Mo(2-x)TiC(2)O(y)with one oxygen vacancy. Owing to the unique geometric and electronic structures, the exposed TM-Mo-Mo triangle can serve as an active site, and the surrounding oxygen atoms can break the scaling relationships between the CORR intermediatesviathe steric hindrance. The synergistic effects result in an excellent catalytic performance for CORRs. Based on the extensive investigation of series of candidates, W-decorated MXene was identified as the most promising CORR electrocatalyst, with a high selective activity towards the CH(4)production and strong suppression of competing hydrogen evolution reactions (HERs). The adsorption free energy of COH [Delta G(ads)(COH)] is proposed as a descriptor to establish a relationship with the catalytic activity. Our rational design principles and rapid screening methods may shed light on the development of other highly efficient CORR electrocatalysts, as well as the other electrochemical systems.
学科主题	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20596]
专题	2020专题
作者单位	1.Chen, L (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China. 2.Chen, L (corresponding author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China. 3.Tian, ZQ
推荐引用方式 GB/T 7714	Li, Lei,Li, Baihai,Guo, Haoran,et al. Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions[J]. NANOSCALE,2020,12(29):15880-15887.
APA	Li, Lei.,Li, Baihai.,Guo, Haoran.,Li, Yanle.,Sun, Chenghua.,...&Chen, Liang.(2020).Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions.NANOSCALE,12(29),15880-15887.
MLA	Li, Lei,et al."Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions".NANOSCALE 12.29(2020):15880-15887.