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Atoms 2016, 4(1), 4; doi:10.3390/atoms4010004

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

1
Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan
2
School of Health Science, Kyushu University of Health and Welfare, 1714-1 Yoshino-cho, Nobeoka, Miyazaki 882-8508, Japan
3
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
*
Author to whom correspondence should be addressed.
Academic Editors: James Babb and Hyun-Kyung Chung
Received: 23 September 2015 / Revised: 14 December 2015 / Accepted: 21 December 2015 / Published: 29 December 2015
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Abstract

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). View Full-Text
Keywords: density functional theory; fluorinated ethylene carbonate; nano-structured graphene model; lithium ion secondary battery; surface interaction density functional theory; fluorinated ethylene carbonate; nano-structured graphene model; lithium ion secondary battery; surface interaction
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Mutoh, M.; Abe, S.; Kusaka, T.; Nakamura, M.; Yoshida, Y.; Iida, J.; Tachikawa, H. Density Functional Theory (DFT) Study on the Ternary Interaction System of the Fluorinated Ethylene Carbonate, Li+ and Graphene Model. Atoms 2016, 4, 4.

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