▎ 摘　　要

The adsorption characteristics of O-2 and NO on Co-anchored different graphene-based substrates (single vacancy, double vacancy and N atoms doped) have been investigated using density functional theory. The geometric stability of the single atom catalysts, adsorption configurations of gas molecules, adsorption energies, electronic structure and thermodynamic analysis have been performed. Co/vacancy-graphene shows high thermodynamic stability through calculating and comparing the binding energy of Co-anchored single atom catalysts and the cohesive energy of Co bulk. For O-2 adsorption, it prefers to form two chemical bonds with the Co atom, and electron transfer dominates the formation of the strong chemical ionic bonds. While on Co single and double vacancy graphene substrates, N atom in NO invariably bonds to the Co atom, with electron transfer and orbital hybridization dominating the process of bonding formation respectively, afterwards ionic and covalent bonds formed between gas molecule and the metal atom. Additionally, electro-negativity and partial d-band centre are good descriptors of adsorption energies and can well reveal the relationship of adsorption energy with adsorption activity and the electronic structure. Co/single vacancy-graphene substrate with three pyridine nitrogen atoms (Co/SV-N123) is a promising catalyst in catalytic oxidation of NO. The results can provide reference for the further study of the NO oxidation mechanism on the Co/GN surface as well as the new non-noble-metal catalysts design.