▎ 摘　　要

Functionalized pyrenes have been used in experimental work as dispersants to avoid the re-association of graphene sheets in order to produce single (few) layer graphene sheets. In the present studies, the adsorption processes of various pyrene derivatives on a planar model graphene layer were studied theoretically to determine the influence of different polar pyrene substituents on the strength of their interaction with graphene. Based on the previous experimental work, the following substituted pyrenes were investigated: pyrene butanol, pyrene sulfonic acid, neutral, charged or with counter ion, and pyrene tetra-sulfonic acid, either negatively charged or neutral. The calculations were based on density functional theory and the effects of the solvents water and ethanol were included via a continuum approach and explicit solvent interactions. The results show that the number of polar substituents is a decisive factor for stabilization of the pyrenes on the graphene surface.