PNNL

Abstract

Stable configuration, electronic structures, and magnetic behaviors for S adsorption on graphene have been investigated by first-principles calculations. It is found that the adsorption site of S on graphene is coverage dependent. As the increase of coverage from 0 to 0.5 ML, the preferred site is changed from bridge to hollow site. For the adsorption of S at bridge site, no magnetic moment is detected, and the adsorption is characterized by strong hybridization between the S 2s state and graphene s states. For the adsorption of S at hollow site, a magnetic moment of 1.98 µB was induced. In this case, the hybridization occurs between S 2p states and graphene p states. Furthermore, from the investigation of the surface potential energy curve, we find that graphene is a suitable candidate for the S storage.