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

doi:10.1680/jsuin.20.00046

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 journal › Article › peer-review

6 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 language	English
Pages (from-to)	149-155
Number of pages	7
Journal	Surface Innovations
Volume	9
Issue number	2-3
DOIs	https://doi.org/10.1680/jsuin.20.00046
Publication status	Published - 5 Aug 2020

Keywords

Density Functional Theory
Perfluorooctane Sulfonate
Fluorinated Graphene

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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. ",

keywords = "Density Functional Theory, Perfluorooctane Sulfonate, Fluorinated Graphene",

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AU - Liu, Laibao

AU - Wu, Liangliang

AU - Zhang, Run

AU - Zhang, Lihua

AU - Hou, Jialiang

AU - Sun, Chenghua

AU - Zhang, Yunsheng

AU - Tang, Youhong

AU - Zhang, Hongping

PY - 2020/8/5

Y1 - 2020/8/5

N2 - 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.

AB - 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.

KW - Density Functional Theory

KW - Perfluorooctane Sulfonate

KW - Fluorinated Graphene

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SP - 149

EP - 155

JO - Surface Innovations

JF - Surface Innovations

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Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene

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