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Adsorption of water on fluorinated graphene
Yang, Yong1,2; Liu, Fuchi1; Kawazoe, Yoshiyuki3,4
2019
发表期刊JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN0022-3697
卷号124页码:54-59
通讯作者Yang, Yong(wateratnanoscale@hotmail.com)
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.
关键词Water Fluorinated graphene Adsorption First-principles calculations Van der waals interactions
资助者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 ; 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
关键词[WOS]AUGMENTED-WAVE METHOD ; CARBON NANOTUBE ; DENSITY
收录类别SCI
语种英语
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]
资助者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 ; 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研究方向Chemistry ; Physics
WOS类目Chemistry, Multidisciplinary ; Physics, Condensed Matter
WOS记录号WOS:000450379300008
出版者PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型期刊论文
条目标识符http://ir.hfcas.ac.cn:8080/handle/334002/34149
专题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.
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