TY - JOUR
T1 - Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene
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
UR - http://www.scopus.com/inward/record.url?scp=85100057786&partnerID=8YFLogxK
U2 - 10.1680/jsuin.20.00046
DO - 10.1680/jsuin.20.00046
M3 - Article
AN - SCOPUS:85100057786
SN - 2050-6252
VL - 9
SP - 149
EP - 155
JO - Surface Innovations
JF - Surface Innovations
IS - 2-3
ER -