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Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene
Liu, Laibao1; Wu, Liangliang2; Zhang, Run1; Zhang, Lihua1; Hou, Jialiang1; Sun, Chenghua3,4,5; Zhang, Yunsheng6; Tang, Youhong7; Zhang, Hongping1,7
2021-04
发表期刊SURFACE INNOVATIONS
ISSN2050-6252
卷号9期号:2-3页码:149-155
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.
关键词functional nanomaterials modelling surface chemistry
DOI10.1680/jsuin.20.00046
收录类别SCIE
语种英语
WOS研究方向Chemistry ; Materials Science
WOS类目Chemistry, Physical ; Materials Science, Coatings & Films
WOS记录号WOS:000613990100007
出版者ICE PUBLISHING
来源库WOS
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符https://ir.lut.edu.cn/handle/2XXMBERH/147416
专题兰州理工大学
通讯作者Zhang, Hongping
作者单位1.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;
2.China Aerodynam Res & Dev Ctr, Mianyang, Sichuan, Peoples R China;
3.Swinburne Univ Technol, Fac Sci Engn & Technol, Dept Chem & Biotechnol, Hawthorn, Vic, Australia;
4.Swinburne Univ Technol, Fac Sci Engn & Technol, Ctr Translat Atomat, Hawthorn, Vic, Australia;
5.Dongguan Univ Technol, Sch Chem Engn & Energy Technol, Dongguan, Peoples R China;
6.Lanzhou Univ Technol, Sch Civil & Engn, Lanzhou, Peoples R China;
7.Flinders Univ S Australia, Coll Sci & Engn, Inst NanoScale Sci & Technol, Adelaide, SA, Australia
通讯作者单位理学院
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.
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