▎ 摘　　要

[GRAPHICS] The catalytic oxidation of CO on Cu-embedded graphene is investigated by DFT. The reaction proceeds via a two-step mechanism of CO -> O-2 -> OOCO -> CO2 + O and CO + O -> CO2. The energy barriers of the former are 0.25 and 0.54 eV, respectively, while the latter is a process with energetic drop. The high activity of Cu-embedded graphene may be attributed to the electronic resonance among electronic states of CO, O-2, and the Cu atom, particularly among Cu-3d, CO-2 pi*, and O-2-27 pi* orbitals. This good catalytic activity opens a new avenue to fabricate carbon-based catalysts for CO oxidation with lower cost and higher activity.