▎ 摘　　要

The chemical reactivity of graphene doped by B or N (B/N-G) toward H adatom has been studied systematically using density functional theory. From the site dependence of the adsorption energy of hydrogen adatom, the nonlocal and local charge-doping effects and local strain effect of B and N impurities on the chemical reactivity of graphene are derived. The nonlocal doping charges originate from nonlocal aromatic electron resonance, but the local doping charges are bonded to the vicinity of B/N dopant as a result of its high/low inherent chemical potential. Both of nonlocal and local charge-doping effects coexist in B-doped or N-doped graphene, while the nonlocal charge-doping effect will be largely suppressed in BN-codoped graphene. The nonlocally distributed doping holes/electrons in graphene enhance the stability of H adatom within the range of at least 9 angstrom away from the B/N dopants, while locally distributed holes/electrons in the vicinity of the B or N impurities only have a considerable stabilizing effect on the H adatom close (similar to 2 angstrom) to the dopants. These nonlocal and local electrochemical effects revealed here are useful for further doping-charge controlling and chemical engineering in doped graphene. Our results also clarify the issue of that the dopant-induced strain has a negligible effect on the enhanced stability of H adatom.