Synergistic effects of heteroatom-decorated MXene catalysts for CO reduction reactions
文献类型：期刊论文
| 作者 | Li, Lei; Li, Baihai; Guo, Haoran; Li, Yanle; Sun, Chenghua; Tian, Ziqi; Chen, Liang |
| 刊名 | NANOSCALE
 |
| 出版日期 | 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 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/20596]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 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. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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