Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation |
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| Affiliation: | 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 dispersioncorrection, we investigated the structural stability and catalytic activity of Co implanted CN sheet towards CO oxidation.The adsorption energy of CO and O_2 on the catalysts Co@CN and 2 Co@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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| Keywords: | first-principles calculations single-atom catalyst CO oxidation rate-limiting reaction barrier |
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