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Adsorption of water on fluorinated graphene
Yang, Yong1,2; Liu, Fuchi1; Kawazoe, Yoshiyuki3,4
2019
Source PublicationJOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN0022-3697
Volume124Pages:54-59
Corresponding AuthorYang, Yong(wateratnanoscale@hotmail.com)
AbstractIn 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.
KeywordWater Fluorinated graphene Adsorption First-principles calculations Van der waals interactions
Funding OrganizationNational 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin
DOI10.1016/j.jpcs.2018.08.030
WOS KeywordAUGMENTED-WAVE METHOD ; CARBON NANOTUBE ; DENSITY
Indexed BySCI
Language英语
Funding ProjectNational 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]
Funding OrganizationNational 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; 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 ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin ; Scientific Research and Technology Development Program of Guilin
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000450379300008
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/34149
Collection中科院固体物理研究所
Corresponding AuthorYang, Yong
Affiliation1.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
Recommended Citation
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.
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