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	Fluorine interaction with defects on graphite surface by a first-principles study
	Wang, S ; Ke, XZ ; Zhang, W ; Gong, WB ; Huai, P ; Zhang, WQ ; Zhu, ZY
刊名	APPLIED SURFACE SCIENCE
	2014
卷号	292页码:488—493
关键词	MINIMUM ENERGY PATHS ELASTIC BAND METHOD SADDLE-POINTS CARBON GRAPHENE PRODUCTS
ISSN号	0169-4332
通讯作者	xzke@phy.ecnu.edu.cn
英文摘要	The interaction between fluorine atom and graphite surface has been investigated in the framework of density functional theory. Due to the consideration of molten salt reactor system, only carbon adatoms and vacancies are chemical reactive for fluorine atoms. Fluorine adsorption on carbon adatom will enhance the mobility of carbon adatom. Carbon adatom can also be removed easily from graphite surface in form of CF2 molecule, explaining the formation mechanism of CF2 molecule in previous experiment. For the interaction between fluorine and vacancy, we find that fluorine atoms which adsorb at vacancy can hardly escape. Both pristine surface and vacancy are impossible for fluorine to penetrate due to the high penetration barrier. We believe our result is helpful to understand the compatibility between graphite and fluorine molten salt in molten salt reactor system. (C) 2013 Elsevier B.V. All rights reserved.
收录类别	SCI
语种	英语
WOS记录号	WOS:000330208500066
公开日期	2015-03-13
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/14148]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
推荐引用方式 GB/T 7714	Wang, S,Ke, XZ,Zhang, W,et al. Fluorine interaction with defects on graphite surface by a first-principles study[J]. APPLIED SURFACE SCIENCE,2014,292:488—493.
APA	Wang, S.,Ke, XZ.,Zhang, W.,Gong, WB.,Huai, P.,...&Zhu, ZY.(2014).Fluorine interaction with defects on graphite surface by a first-principles study.APPLIED SURFACE SCIENCE,292,488—493.
MLA	Wang, S,et al."Fluorine interaction with defects on graphite surface by a first-principles study".APPLIED SURFACE SCIENCE 292(2014):488—493.

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