▎ 摘　　要

The catalytic oxidation of CO On Fe-embedded graphene was investigated by means of first-principles computations. Fe atom can be constrained at a vacancy site of graphene with a high diffusion barrier (6 78 eV), and effectively activate the adsorbed O-2 molecule. The reactions between the adsorbed O-2 with CO via both Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms were comparably studied The Fe-embedded graphene shows good catalytic activity for the CO oxidation via the more favorable ER mechanism with a two-step route.