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In this paper, the oxidation mechanism of carbon monoxide (CO) on two-dimensional porphyrin sheet within a single cobalt atom (Co-TDPs) was studied by density functional theory with dispersion (DFT-D). The stability of Co-TDPs at different temperatures was verified by first-principle molecular dynamics simulations. Absorption energies of reactant and product to anchor to the Co–N4 site showed CO and O2 adsorption to be stronger than the CO2 adsorption. In addition, the Langmuir–Hinshelwood, Eley–Rideal (ER), and ter-molecular Eley–Rideal (TER) mechanisms were used to investigate the reaction mechanisms of CO oxidation on Co-TDPs. The Langmuir–Hinshelwood (LH) and ER mechanisms were feasible reaction profiles of CO oxidation because of their smaller energy barrier. The results suggested that the Co-TDPS was acting as a catalyst for CO oxidation in the mild condition.

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