▎ 摘　　要

The influence of vacancy and dopants on the adsorption of O-2 molecule on graphene was explored by using the density functional theory (DFT) method. The results indicated that the presence of vacancy-defect improved the sensitivity of graphene toward the O-2 molecule. Furthermore, the two O atoms of O-2 molecule separately formed chemical bonds with C atoms at the defect sites. After introducing the transition-metal (TM) dopants, the O-O bond length of O-2 molecule was enlarged by the adsorption on the surface of graphene. Furthermore, the Mn-doped adsorption complexes became magnetic, which was mainly contributed by the O-2p and Mn-3d orbitals.