Adsorption of water on fluorinated graphene

doi:10.1016/j.jpcs.2018.08.030

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院固体物理研究所

	Adsorption of water on fluorinated graphene
	Yang, Yong 1,2; Liu, Fuchi 1; Kawazoe, Yoshiyuki 3,4
刊名	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
	2019
卷号	124 页码:54-59
关键词	Water Fluorinated graphene Adsorption First-principles calculations Van der waals interactions
ISSN号	0022-3697
DOI	10.1016/j.jpcs.2018.08.030
通讯作者	Yang, Yong(wateratnanoscale@hotmail.com)
英文摘要	In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first-principles methods within the framework of density functional theory (DFT). Four different types of methods are employed to describe the van der Waals (vdW) interactions between water molecule and the carbon surface: The traditional DFT calculations within the generalized gradient approximation (GGA), and three additional types of calculations using respectively the semi-empirical DFT-D2 method, the original van der Waals density functional (vdW-DF) method, and one of its variants. Two situations and totally four adsorption configurations are considered. Compared with the adsorption on pristine graphene, the adsorption energies of water on fluorinated graphene are significantly increased, and the orientations of water diploe moment are notably changed. The most stable configuration is found to stay right above the top site of the C atom which is bonded with F, and the dipole moment of water molecule aligns spontaneously along the surface normal.
资助项目	National Natural Science Foundation of China[11664003] ; National Natural Science Foundation of China[11474285] ; Natural Science Foundation of Guangxi Province[2015GXNSFAA139015] ; Scientific Research and Technology Development Program of Guilin[2016012002]
WOS关键词	AUGMENTED-WAVE METHOD ; CARBON NANOTUBE ; DENSITY
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000450379300008
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Guangxi Province ; Natural Science Foundation of Guangxi Province ; Natural Science Foundation of Guangxi Province ; Natural Science Foundation of Guangxi Province ; Natural Science Foundation of Guangxi Province ; 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内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/34148]
专题	合肥物质科学研究院_中科院固体物理研究所
通讯作者	Yang, Yong
作者单位	1.Guangxi Normal Univ, Coll Phys & Technol, Guilin 541004, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 3.Tohoku Univ, New Ind Creat Hatchery Ctr NICHe, Aoba Ku, 6-6-4 Aoba, Sendai, Miyagi 9808579, Japan 4.SRM Inst Sci & Technol, Dept Phys & Nanotechnol, Kattankulathurm 603203, TN, India
推荐引用方式 GB/T 7714	Yang, Yong,Liu, Fuchi,Kawazoe, Yoshiyuki. Adsorption of water on fluorinated graphene[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2019,124:54-59.
APA	Yang, Yong,Liu, Fuchi,&Kawazoe, Yoshiyuki.(2019).Adsorption of water on fluorinated graphene.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,124,54-59.
MLA	Yang, Yong,et al."Adsorption of water on fluorinated graphene".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 124(2019):54-59.