| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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.
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Received: 15 March 2021
Revised: 21 April 2021
Accepted manuscript online: 27 April 2021
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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34.50.Lf
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(Chemical reactions)
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34.70.+e
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(Charge transfer)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033). |
Corresponding Authors:
Xiang-Mei Duan
E-mail: duanxiangmei@nbu.edu.cn
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Cite this article:
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 2021 Chin. Phys. B 30 067104
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