Cobalt anchored CN sheet boosts the performance of electrochemical CO oxidation

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.