Theoretical investigation on CO oxidation by single nickel atom within two-dimensional porphyrin sheet

Catalysts for CO oxidation are usually precious metals, whose high cost restricts their widespread use. In order to reduce costs and improve catalytic activity, a two-dimensional porphyrin sheet with single nickel atoms (Ni−TDPS) was used as a catalyst for CO oxidation, and the detailed reaction path was studied by DFT. The stability of Ni−TDPS was determined by AIMD simulations. Three typical reaction mechanisms of CO oxidation on Ni−TDPS were discussed, including LH, ER, and TER mechanisms. The results showed that the TER mechanism is feasible due to the minimum reaction energy barrier in the rate-determining step. Therefore, Ni−TDPS is a potential candidate catalyst for CO oxidation in theory.