▎ 摘　　要

Mechanistic aspects of the catalytic oxidation of CO over V-embedded graphene have been investigated by means of density functional theory calculations. Both doublet and quartet state potential energy surfaces are examined in detail. The present results show that the title reaction start with the activation of an oxygen molecule as: O-2 -> O-2 act. The CO oxidation over the catalyst surface proceeds through the following elementary steps: (a) O(2)act + CO -> CO2 + Oads; (b) Oads + CO -> CO2. As all of the doublet species involved in the reaction lie below the quartet potential energy surface, the reaction is expected to occur over the doublet one more favorable. The V-embedded graphene shows good catalytic activity for the CO oxidation via the Eley-Rideal mechanism with a three-step route. The present results may be helpful in understanding the mechanism of CO oxidation over metal-decorated graphene and further experimental design of low-cost catalyst in CO emission. [GRAPHICS]