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First-Principles Study of Lithium and Sodium Atoms Intercalation in Fluorinated Graphite

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The structure evolution of fluorinated graphite (CFx) upon the Li/Na intercalation has been studied by firstprinciples 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.

first-principlesLi/Na rechargeable batteriesfluorinated graphite

Fengya Rao、Zhiqiang Wang、Bo Xu、Liquan Chen、Chuying Ouyang

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Department of Physics, Jiangxi Normal University, Nanchang 330022, China

Laboratory for Solid State Ionics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Thanks to the support of National High Technology Research and Development Program of China ("863" Program)National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNatural Science Foundation of Jiangxi ProvinceNatural Science Foundation of Jiangxi ProvinceNatural Science Foundation of Jiangxi ProvinceNatural Science Foundation of Jiangxi ProvinceFoundation of Jiangxi Education CommitteeFoundation of Jiangxi Education Committee

2015AA034201112340131126401420133ACB2101020142BAB21200220132BAB212005GJJ14254KJLD14024

2015

10.15302/J-ENG-2015039

工程科学(英文版)
中国工程院出版委员会

工程科学(英文版)

影响因子：0.226
ISSN：1672-4178
年,卷(期)：2015.1(2)
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