▎ 摘　　要

Based on density functional theory, we studied the adsorption of a nitrogen monoxide (NO) molecule on the surface of perfect graphene (PG) and vacancy-defected graphene (VG), with the aim of searching the potential of graphene as an NO gas sensor. Different possible configurations have been considered for adsorption on vacancy-defected graphene split. The results indicated that the adsorption of the NO molecule on VG exhibited larger adsorption energy, higher charge transfer, smaller band length than that of perfect graphene. Meanwhile, the VG structure transformed a semiconductor into a conductor by the adsorption of the NO molecule. Furthermore, the partial electronic density of states (PDOS) results showed that hybridizations between the NO molecule and VG were mainly contributed by N-2p, O-2p, and C-2p orbitals. These results could provide useful information for the design of gas sensors based on graphene.