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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; xzke@phy.ecnu.edu.cn
2014
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume292Pages:488—493
AbstractThe 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.
KeywordMinimum Energy Paths Elastic Band Method Saddle-points Carbon Graphene Products
Indexed BySCI
Language英语
WOS IDWOS:000330208500066
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/14148
Collection中科院上海应用物理研究所2011-2019年
Corresponding Authorxzke@phy.ecnu.edu.cn
Recommended Citation
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.,...&xzke@phy.ecnu.edu.cn.(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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