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.

Automated summary

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.