Theoretical investigation of CO oxidation by single cobalt atom within two-dimensional porphyrin sheet

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-N-4 site showed CO and O-2 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.

Automated summary

In this paper, the oxidation mechanism of carbon monoxide (CO) on a one-dimensional porphyrin sheet with a single cobalt atom (Co-TDPs) was studied using density functional theory. The stability of Co-TDPs was verified by molecular dynamics simulations. The results showed that Co-TDPs acted as a catalyst for CO oxidation under mild conditions.