密度泛函理论方法研究锂离子电池电解液体系分子-离子结构

doi:10.13208/j.electrochem.140418

电化学（中英文） ›› 2014, Vol. 20 ›› Issue (6): 547-552. doi: 10.13208/j.electrochem.140418

密度泛函理论方法研究锂离子电池电解液体系分子-离子结构

邢丽丹^1*，杨茹²，唐贤文²，黄文娜¹，刘其峰¹，余启鹏¹，李伟善^1*

1. 华南师范大学化学与环境学院，电化学储能材料与技术教育部工程研究中心，广东高校电化学储能与发电技术重点实验室，广东广州 510006； 2. 广州能源检测研究院，广东广州 510170

收稿日期:2014-04-18 修回日期:2014-06-01 出版日期:2014-12-28 发布日期:2014-06-08
通讯作者: 邢丽丹, 李伟善 E-mail:xingld@scnu.edu.cn, liwsh@scnu.edu.cn
基金资助:
国家自然科学基金-广东省人民政府自然科学联合基金重点项目（No. U1134002）、广东省自然科学基金团队项目（No. 10351063101000001）、国家自然科学基金-青年基金项目（No. 21303061）和高等学校博士学科点专项科研基金（No. 20134407120009）资助

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

XING Li-dan^1*, YANG Ru², TANG Xian-wen², HUANG Wen-na¹, LIU Qi-feng¹, YU Qi-peng¹, LI Wei-shan^1*

1. 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; 2. Guangzhou Institute of Energy Testing, Guangzhou 510170, China

Received:2014-04-18 Revised:2014-06-01 Published:2014-12-28 Online:2014-06-08
Contact: XING Li-dan, LI Wei-shan E-mail:xingld@scnu.edu.cn, liwsh@scnu.edu.cn

摘要/Abstract

摘要： 采用密度泛函理论方法，研究锂离子电池碳酸丙烯酯（PC）基电解液体系中锂盐离子与溶剂分子静电相互作用形成的可能结构. 计算结果表明，电解液中溶剂分子-离子的结构取决于体系的溶剂分子数. 在PC基电解液，Li⁺最多只能与4个PC溶剂分子相结合，锂盐阴离子与带正电的PC分子烷基基团相结合，而不以自由离子形式存在. 本文的计算结果能很好地解释文献报道的实验结果.

关键词: 锂离子电池, 电解液, 溶剂分子-离子结构, 密度泛函方法

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.

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

中图分类号:

O646

邢丽丹*，杨茹，唐贤文，黄文娜，刘其峰，余启鹏，李伟善*. 密度泛函理论方法研究锂离子电池电解液体系分子-离子结构[J]. 电化学（中英文）, 2014, 20(6): 547-552.

XING Li-dan*, YANG Ru, TANG Xian-wen, HUANG Wen-na1, LIU Qi-feng, YU Qi-peng, LI Wei-shan*. 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.

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链接本文: https://electrochem.xmu.edu.cn/CN/10.13208/j.electrochem.140418

https://electrochem.xmu.edu.cn/CN/Y2014/V20/I6/547

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密度泛函理论方法研究锂离子电池电解液体系分子-离子结构

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

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