Cu-doped fullerene: An efficient single-atom catalyst for CO oxidation under mild conditions

Abstract

The catalytic CO oxidation under mild conditions attracts extensive interests. The exploration about the catalytic CO oxidation mechanism illustrates that the conversion from the triplet state to the singlet state takes place during the adsorption of O2, which is followed by CO adsorption. The barrier of the first CO oxidation, which corresponds to the rate-determining step, can be lowered distinctly by Cu-doping. A quartet-to-doublet spin crossing facilitates the CO oxidation by C59Cu. Significant electron transfer from the C59Cu dopant activates the O2 and CO molecules, then decreases the barrier and accelerates the reaction rate. The C59Cu dopant is an efficient catalyst for CO oxidation owing to the low-barrier (2.1 kcal/mol) CO oxidation reaction. It would be a potential material in solving the environmental protection problems and the purification of H2 for fuel cell applications