Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

doi:10.1088/1674-1056/abfbd7

中国物理B ›› 2021, Vol. 30 ›› Issue (6): 67104-067104.doi: 10.1088/1674-1056/abfbd7

Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

Xu Liu(刘旭), Jun-Chao Huang(黄俊超), and Xiang-Mei Duan(段香梅)^†

School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

收稿日期:2021-03-15 修回日期:2021-04-21 接受日期:2021-04-27 出版日期:2021-05-18 发布日期:2021-06-05
通讯作者: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033).

Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

Xu Liu(刘旭), Jun-Chao Huang(黄俊超), and Xiang-Mei Duan(段香梅)^†

School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

Received:2021-03-15 Revised:2021-04-21 Accepted:2021-04-27 Online:2021-05-18 Published:2021-06-05
Contact: Xiang-Mei Duan E-mail:duanxiangmei@nbu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033).

1. 2021-067104-SI.pdf(1204KB)

摘要/Abstract

摘要： Single-atom catalysts (SACs) have attracted great interest due to their significant roles played in applications of environmental protection, energy conversion, energy storage, and so on. Using first-principles calculations with dispersion-correction, we investigated the structural stability and catalytic activity of Co implanted CN sheet towards CO oxidation. The adsorption energy of CO and O₂ on the catalysts Co@CN and 2Co@CN are close, thus preventing CO poisoning. Among three possible CO oxidation mechanisms, termolecular Eley-Rideal is the most appropriate reaction path, and the corresponding rate-limiting reaction barriers of the two systems are 0.42 eV and 0.38 eV, respectively.

关键词: first-principles calculations, single-atom catalyst, CO oxidation, rate-limiting reaction barrier

Abstract: Single-atom catalysts (SACs) have attracted great interest due to their significant roles played in applications of environmental protection, energy conversion, energy storage, and so on. Using first-principles calculations with dispersion-correction, we investigated the structural stability and catalytic activity of Co implanted CN sheet towards CO oxidation. The adsorption energy of CO and O₂ on the catalysts Co@CN and 2Co@CN are close, thus preventing CO poisoning. Among three possible CO oxidation mechanisms, termolecular Eley-Rideal is the most appropriate reaction path, and the corresponding rate-limiting reaction barriers of the two systems are 0.42 eV and 0.38 eV, respectively.

Key words: first-principles calculations, single-atom catalyst, CO oxidation, rate-limiting reaction barrier

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

68.43.Bc (Ab initio calculations of adsorbate structure and reactions) 34.50.Lf (Chemical reactions) 34.70.+e (Charge transfer)

Xu Liu(刘旭), Jun-Chao Huang(黄俊超), and Xiang-Mei Duan(段香梅). Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation[J]. 中国物理B, 2021, 30(6): 67104-067104.

Xu Liu(刘旭), Jun-Chao Huang(黄俊超), and Xiang-Mei Duan(段香梅). Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation[J]. Chin. Phys. B, 2021, 30(6): 67104-067104.

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Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

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