Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene

Density functional theory calculations are carried out to explore the adsorption behaviour of perfluorooctane sulfonate (PFOS) on pristine and fluorinated graphene. Then, the effects of different degrees of fluorination of graphene on the adsorption of PFOS are systematically investigated by analysis of the adsorption energy (E ads ), electron transfer and partial density of states. Finally, the unique adsorption behaviour of PFOS on graphene and fluorinated graphene is demonstrated by a companion study of four other organic molecules, namely hepta-fluorobutyric acid, phenanthrene, phenol and perfluorooctanoate.