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Volume 9, Issue 2-3
1 April 2021
Surface Innovations Cover Image for Volume 9, Issue 2-3
Research Article| August 26 2020

Density functional theory study of perfluorooctane sulfonate adsorption on fluorinated graphene

Laibao Liu;
Laibao Liu
Associate Professor
State Key Laboratory of Environmental Friendly Energy Materials, Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Sichuan, China
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Liangliang Wu;
Liangliang Wu
Assistant Research Fellow
China Aerodynamics Research and Development Center, Sichuan, China
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Run Zhang;
Run Zhang
Master student
State Key Laboratory of Environmental Friendly Energy Materials, Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Sichuan, China
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Lihua Zhang;
Lihua Zhang
Associate Professor
State Key Laboratory of Environmental Friendly Energy Materials, Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Sichuan, China
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Jialiang Hou;
Jialiang Hou
Master student
State Key Laboratory of Environmental Friendly Energy Materials, Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Sichuan, China
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Chenghua Sun;
Chenghua Sun
Professor
Department of Chemistry and Biotechnology and Center for Translational Atomaterials, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Hawthorn, Victoria, Australia; School of Chemical Engineering and Energy Technology, Dongguan University of Technology, Dongguan, China
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Yunsheng Zhang;
Yunsheng Zhang
Professor
School of Civil and Engineering, Lanzhou University of Technology, Lanzhou, China
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Youhong Tang;
Youhong Tang
Professor
Institute for NanoScale Science and Technology, College of Science and Engineering, Flinders University, Adelaide, South Australia, Australia
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Hongping Zhang
Hongping Zhang
Associate Professor
State Key Laboratory of Environmental Friendly Energy Materials, Engineering Research Center of Biomass Materials, Ministry of Education, School of Materials Science and Engineering, Southwest University of Science and Technology, Sichuan, China; Institute for NanoScale Science and Technology, College of Science and Engineering, Flinders University, Adelaide, South Australia, Australia
(corresponding author: zhp1006@126.com)
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Author & Article Information
(corresponding author: zhp1006@126.com)
Publisher: Emerald Publishing
Received: June 26 2020
Accepted: July 27 2020
Online ISSN: 2050-6260
Print ISSN: 2050-6252
ICE Publishing: All rights reserved
2021
Surface Innovations (2021) 9 (2-3): 149–155.
https://doi.org/10.1680/jsuin.20.00046
Article history
Received:
June 26 2020
Accepted:
July 27 2020

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: functional nanomaterials, modelling, surface chemistry
ICE Publishing: All rights reserved
2021
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