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Engineering    2015, Vol. 1 Issue (2) : 243 -246
Research |
First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite
Fengya Rao1,Zhiqiang Wang1,Bo Xu1,Liquan Chen2,Chuying Ouyang1,()
1. Department of Physics, Jiangxi Normal University, Nanchang 330022, China
2. Laboratory for Solid State Ionics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

The structure evolution of fluorinated graphite (CFx) upon the Li/Na intercalation has been studied by first-principles calculations. The Li/Na adsorption on single CF layer and intercalated into bulk CF have been calculated. The better cycling performance of Na intercalation into the CF cathode, comparing to that of Li intercalation, is attributed to the different strength and characteristics of the Li-F and Na-F interactions. The interactions between Li and F are stronger and more localized than those between Na and F. The strong and localized Coulomb attraction between Li and F atoms breaks the C−F bonds and pulls the F atoms away, and graphene sheets are formed upon Li intercalation.

Keywords first-principles      Li/Na rechargeable batteries      fluorinated graphite     
Corresponding Authors: Chuying Ouyang   
Just Accepted Date: 30 June 2015   Issue Date: 16 September 2015
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Fengya Rao
Zhiqiang Wang
Bo Xu
Liquan Chen
Chuying Ouyang
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Fengya Rao,Zhiqiang Wang,Bo Xu, et al. First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite[J]. Engineering, 2015, 1(2): 243 -246 .
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