▎ 摘　　要

Via the first principles calculations, we predict that Cu doped graphene oxide (GO) is a much better nanocatalyst in terms of activity and feasibility. The high activity of Cu doped graphene oxides may be attributed to the charge transfer between the GO and Cu atom, resulting in an activated Cu atom. In the ER mechanism, the CO molecules directly react with the activated O-2, then forming a metastable carbonate-like intermediate state (0000). The reaction may proceed via two reaction paths of OOCO -> CO2 + O and CO + OOCO -> 2CO(2), respectively. The calculated results show that the latter path is relatively more thermodynamically favorable with a modest energy barrier, so it should be more preferred. We expect our theoretical predictions to open a new avenue to fabricate carbon-based catalysts for CO oxidation with lower cost and higher activity.