Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene. Issue 2 (26th August 2020)

• Record Type: Journal Article
• Authors: Liu, Laibao; Wu, Liangliang; Zhang, Run; Zhang, Lihua; Hou, Jialiang; Sun, Chenghua; Zhang, Yunsheng; Tang, Youhong; Zhang, Hongping
• Is Part Of: Surface innovations. Volume 9:Issue 2/3(2021)
• Page Start: 149
• Page End: 155
• Publication Date: 2020-08-26
• Subjects: functional nanomaterials -- modelling -- surface chemistry; Surfaces (Technology) -- Periodicals; Surfaces (Physics) -- Periodicals; 620.44
• DOI: 10.1680/jsuin.20.00046
• Languages: English
• ISSNs: 2050-6260

Abstract

Abstract : 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.