Adsorption and diffusion of F2 molecules on pristine graphene*

Abstract

Abstract The adsorption and diffusion of F2 molecules on pristine graphene are studied by using first-principles calculations. For the diffusion of F2 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 F2 at room temperature, and its reactivity with F2 at higher temperatures. Study of the diffusion of F2 molecules on graphene surface determines the energy barrier along the optimal diffusion pathway, which conduces to the understanding of the high stability of fluorographene.