Density Functional Theory (DFT) Study on the Ternary Interaction System of the Fluorinated Ethylene Carbonate, Li+ and Graphene Model

Atoms

Mami Mutoh²  Shigeaki Abe²  Teruo Kusaka²  Mariko Nakamura¹  Yasuhiro Yoshida²  Junichiro Iida²  Hiroto Tachikawa⁴  James Babb³ 

[1] School of Health Science, Kyushu University of Health and Welfare, 1714-1 Yoshino-cho, Nobeoka, Miyazaki 882-8508, Japan;Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan;;Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, JapanDivision of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan;

关键词: density functional theory;    fluorinated ethylene carbonate;    nano-structured graphene model;    lithium ion secondary battery;    surface interaction;   

DOI  :  10.3390/atoms4010004

来源: mdpi

【 摘 要 】

The ternary interaction system composed of fluorinated ethylene carbonate, denoted by EC(F), lithium ion (Li⁺) and a model of nano-structured graphene has been investigated by means of the density functional theory (DFT) method. For comparison, fluorinated vinylene carbonate, denoted by VC(F), was also used. The model of graphene consisting of 14 benzene rings was examined as a nano-structured graphene. The effects of fluorine substitution on the electronic state and binding energy were investigated from a theoretical point of view. It was found that both EC(F) and VC(F) bind to a hexagonal site corresponding to the central benzene ring of the model of the graphene surface. The binding energies of Li⁺EC(F) and Li⁺VC(F) to the model of graphene decreased with increasing number of fluorine atoms (n).

【 授权许可】

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