▎ 摘　　要

The formation geometry, electronic property and catalytic activity of single-atom (SAs) Fe anchored graphene with different kinds and number of coordinated B and N atoms (xB-yN-graphene-SAs, x + y = 1-3) are comparably investigated by using the density functional theory (DFT) calculations. It is found that the coordinated 1B, 1 N, 2B-1N atoms can more effectively control the stability of SAs Fe on graphene sheet than other coordination structures, and these formation configurations exhibit the high thermal stability. Among these xByN-graphene-Fe sheets, the formation of 3N-graphene-Fe exhibits the high gas sensoring for the single gas molecule and coadsorbed gas reactants. Meanwhile, these gas adsorbed systems exhibit the various electronic and magnetic properties by promoting the charge transfer between adsorbates and substrates. By investigation the Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) mechanisms for NO and CO oxidations, the 1B-1N-graphene-Fe and 1B-graphene-Fe sheets exhibit the more activity (<0.5 eV) than other reactive substrates. This result provides the fundamental understanding on the regulation mechanism about the electronic property and intrinsic activity of SAs on graphene-based materials by turning the coordination environments.