▎ 摘　　要

The adsorption and diffusion of F-2 molecules on pristine graphene are studied by using first-principles calculations. For the diffusion of F-2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic barrier is identified, which explains the inertness of graphene in molecular F-2 at room temperature, and its reactivity with F-2 at higher temperatures. Study of the diffusion of F-2 molecules on graphene surface determines the energy barrier along the optimal diffusion pathway, which conduces to the understanding of the high stability of fluorographene.