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

作　　者：Fengya Rao Zhiqiang Wang Bo Xu Liquan Chen Chuying Ouyang 

机构地区：[1]Department of Physics, Jiangxi Normal University [2]Laboratory for Solid State Ionics, Institute of Physics, Chinese Academy of Sciences

出　　处：《Engineering》2015年第2期243-246,共4页工程（英文）

基　　金：support of National High Technology Research and Development Program of China ("863" Program) (2015AA034201);the National Natural Science Foundation of China (11234013 and 11264014);Natural Science Foundation of Jiangxi Province (20133ACB21010, 20142BAB212002,20132BAB212005);Foundation of Jiangxi Education Committee (GJJ14254 and KJLD14024)

摘　　要：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 E 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.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.

关 键 词：FIRST-PRINCIPLES Li/Na rechargeable batteries fluorinated graphite. 

分 类 号：TQ127.11[化学工程—无机化工] O561.2[理学—原子与分子物理]