▎ 摘　　要

Sulfur and its compounds could accelerate the corrosion and destruction of metallic materials, while the novel graphene would provide an effective means to protect those facilities in sulfur-containing atmosphere. Therefore, it is of great significance to study oxygen diffusion so as to explore the corrosion mechanism of graphene in sulfur-containing atmosphere. In this paper, the thermodynamic and kinetic behaviors of oxygen on intrinsic graphene, defective graphene and fluorinated graphene in sulfur-containing atmosphere were systematically studied by first principles calculations. The results show that the presence of sulfur would increase the adsorption energy of oxygen and reduce the diffusion energy barrier of oxygen, thereby accelerating the oxidation failure of graphene. Furthermore, the oxidation resistance of defective graphene in sulfur-containing atmosphere was even worse. Surprisingly, it was found that the fluorinated defective graphene could possess a relatively small adsorption energy of O in sulfur-containing atmosphere, and it also have the higher diffusion energy barrier of O on defective graphene. As a result, the fluorinated graphene has a great potential as protective materials with superior oxidation and corrosion resistance in sulfur-containing atmosphere.