▎ 摘　　要

By means of first-principles computations, we investigated the catalytic capability of the Fe-anchored graphene oxide (Fe-GO) for CO oxidation with O-2. The high-energy barrier of Fe atom diffusion on GO and the strong binding strength of Fe anchored on GO exclude the metal clustering problem and enhance the stability of the Fe-GO system. The Fe-anchored GO exhibits good catalytic activity for CC) oxidation via the favorable Eley-Rideal (ER) mechanism with a two-step route, while the Langmuir-Hinshelwood (LH) mechanism is not kinetically favorable. The low-cost Fe-anchored GO system can be easily synthesized and serves as a promising green catalyst for low-temperature CO oxidation.