Density Functional Theory Study on the Structures of Solvent-Ion in the Electrolyte of Lithium Ion Battery

Authors

Li-dan XING, School of Chemistry and Environment, Engineering Research Center of Materials and Technology for Electrochemical Energy Storage (Ministry of Education), and Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510631, China;Follow
Ru YANG, Guangzhou Institute of Energy Testing, Guangzhou 510170, China;
Xian-wen TANG, Guangzhou Institute of Energy Testing, Guangzhou 510170, China;
Wen-na HUANG, School of Chemistry and Environment, Engineering Research Center of Materials and Technology for Electrochemical Energy Storage (Ministry of Education), and Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510631, China;
Qi-feng LIU, School of Chemistry and Environment, Engineering Research Center of Materials and Technology for Electrochemical Energy Storage (Ministry of Education), and Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510631, China;
Qi-peng YU, School of Chemistry and Environment, Engineering Research Center of Materials and Technology for Electrochemical Energy Storage (Ministry of Education), and Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510631, China;
Wei-shan LI, School of Chemistry and Environment, Engineering Research Center of Materials and Technology for Electrochemical Energy Storage (Ministry of Education), and Key Laboratory of Electrochemical Technology on Energy Storage and Power Generation of Guangdong Higher Education Institutes, South China Normal University, Guangzhou 510631, China;Follow

Corresponding Author

Li-dan XING(xingld@scnu.edu.cn);
Wei-shan LI(liwsh@scnu.edu.cn)

Abstract

In this work, the possible structures of solvent-ion complex, resulting from the electrostatic interaction in the propylene carbonate (PC) base electrolyte of lithium ion battery, have been investigated using the density functional theory. The calculated results show that the structure of solvent-ion complex depends on the solvent number. In the PC base electrolyte, maximum number of PC solvents that coexist in the Li⁺-solvent sheath is four. Additionally, the salt anion exists in a complex with the positively charged alkyl group of PC rather than in a free state. The calculated results give a good explanation to the reported experimental observations.

Graphical Abstract

Keywords

lithium ion battery, electrolyte, interaction structure of solvent-ion, density functional theory

DOI Link

https://doi.org/10.13208/j.electrochem.140418

Publication Date

2014-12-28

Online Available Date

2014-06-08

Revised Date

2014-06-01

Received Date

2014-04-18

Recommended Citation

Li-dan XING, Ru YANG, Xian-wen TANG, Wen-na HUANG, Qi-feng LIU, Qi-peng YU, Wei-shan LI. Density Functional Theory Study on the Structures of Solvent-Ion in the Electrolyte of Lithium Ion Battery[J]. Journal of Electrochemistry, 2014 , 20(6): 547-552.
DOI: 10.13208/j.electrochem.140418
Available at: https://jelectrochem.xmu.edu.cn/journal/vol20/iss6/8