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 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.
基金
supported by the National Natural Science Foundation of China (Grant Nos. 11574167 and 11874033)。
