Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene

Laibao Liu, Liangliang Wu, Run Zhang, Lihua Zhang, Jialiang Hou, Chenghua Sun, Yunsheng Zhang, Youhong Tang, Hongping Zhang

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)149-155
Number of pages7
JournalSurface Innovations
Volume9
Issue number2-3
DOIs
Publication statusPublished - 5 Aug 2020

Keywords

  • Density Functional Theory
  • Perfluorooctane Sulfonate
  • Fluorinated Graphene

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