Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene

doi:10.1680/jsuin.20.00046

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	Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene
	Liu, Laibao 4; Wu, Liangliang 5; Zhang, Run 4; Zhang, Lihua 4; Hou, Jialiang 4; Sun, Chenghua 1,6,7; Zhang, Yunsheng 3; Tang, Youhong 2; Zhang, Hongping 2,4
刊名	SURFACE INNOVATIONS
	2021
卷号	9 期号:2-3 页码:149-155
关键词	functional nanomaterials modelling surface chemistry
ISSN号	2050-6252
DOI	10.1680/jsuin.20.00046
英文摘要	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 heptafluorobutyric acid, phenanthrene, phenol and perfluorooctanoate.
WOS研究方向	Chemistry ; Materials Science
语种	英语
出版者	ICE PUBLISHING
WOS记录号	WOS:000613990100007
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/147416]
专题	兰州理工大学
作者单位	1.Dongguan Univ Technol, Sch Chem Engn & Energy Technol, Dongguan, Peoples R China; 2.Flinders Univ S Australia, Coll Sci & Engn, Inst NanoScale Sci & Technol, Adelaide, SA, Australia 3.Lanzhou Univ Technol, Sch Civil & Engn, Lanzhou, Peoples R China; 4.Southwest Univ Sci & Technol, State Key Lab Environm Friendly Energy Mat, Engn Res Ctr Biomass Mat, Minist Educ,Sch Mat Sci & Engn, Mianyang, Sichuan, Peoples R China; 5.China Aerodynam Res & Dev Ctr, Mianyang, Sichuan, Peoples R China; 6.Swinburne Univ Technol, Fac Sci Engn & Technol, Dept Chem & Biotechnol, Hawthorn, Vic, Australia; 7.Swinburne Univ Technol, Fac Sci Engn & Technol, Ctr Translat Atomat, Hawthorn, Vic, Australia;
推荐引用方式 GB/T 7714	Liu, Laibao,Wu, Liangliang,Zhang, Run,et al. Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene[J]. SURFACE INNOVATIONS,2021,9(2-3):149-155.
APA	Liu, Laibao.,Wu, Liangliang.,Zhang, Run.,Zhang, Lihua.,Hou, Jialiang.,...&Zhang, Hongping.(2021).Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene.SURFACE INNOVATIONS,9(2-3),149-155.
MLA	Liu, Laibao,et al."Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene".SURFACE INNOVATIONS 9.2-3(2021):149-155.