超级电容器及锂电池中锂离子相互作用模型的构建

doi:10.11949/j.issn.0438-1157.20160901

化工学报 ›› 2017, Vol. 68 ›› Issue (2): 552-559.DOI: 10.11949/j.issn.0438-1157.20160901

超级电容器及锂电池中锂离子相互作用模型的构建

刘宇¹, 江浩², 李春忠², 刘洪来³

1. 化学工程联合国家重点实验室, 华东理工大学化工学院, 上海 200237;
2. 华东理工大学材料科学与工程学院, 超细粉末教育部重点实验室, 上海 200237;
3. 化学工程联合国家重点实验室, 华东理工大学化学与分子工程学院, 上海 200237

收稿日期:2016-07-01 修回日期:2016-11-29 出版日期:2017-02-05 发布日期:2017-02-05
通讯作者: 刘洪来
基金资助:
国家自然科学基金项目（91334203，21506051）；上海市浦江人才计划项目（15PJ1401400）；中央高校基本科研业务费项目（222201414008）；化学工程联合国家重点实验室开放课题项目（SKL-ChE-15C05）。

Construction of interaction model for lithium ion in super capacitors and lithium battery

LIU Yu¹, JIANG Hao², LI Chunzhong², LIU Honglai³

1. State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China;
2. Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China;
3. State Key Laboratory of Chemical Engineering, School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

Received:2016-07-01 Revised:2016-11-29 Online:2017-02-05 Published:2017-02-05
Supported by:
supported by the National Natural Science Foundation of China (91334203, 21506051), the Shanghai Pujiang Program (15PJ1401400), the Fundamental Research Funds for the Central Universities of China (222201414008) and the Open Project of State Key Laboratory of Chemical Engineering (SKL-ChE-15C05).

摘要/Abstract

摘要：

超级电容器及锂电池中锂离子高度富集，构建准确的锂离子相互作用模型对于预测超级电容器及锂电池性能、设计电极材料具有重要的指导作用。通过量子密度泛函理论计算了超级电容器及锂电池中锂离子间的相互作用，重点考察了锂离子间短程范德华相互作用的特点及溶剂化效应对范德华作用的影响，发现短程区域内范德华作用能在很大程度上屏蔽库仑排斥作用，溶剂化效应对范德华作用有很大贡献。通过数值拟合建立了能适用于不同溶剂环境下的锂离子相互作用分子模型（隐式溶剂模型）。另外还考察了锂离子间三体相互作用，发现三体相互作用为吸引作用，且仅对局部大量富集的锂离子有较大影响。

关键词: 锂离子, 超级电容器, 密度泛函理论, 模型, 溶剂, 微尺度

Abstract:

Lithium ions are highly concentrated in super capacitors and lithium battery, and to construct an accurate interaction model for lithium ions plays an important guiding role in predicting the performance of super capacitors and lithium battery and designing of electrode material. In this work, the interaction model was established for lithium ion in super capacitors and lithium battery by employing quantum density functional theory. It was focused on the characteristics and the solvation effect on the van der Waals interaction between lithium ions. It was revealed that the Coulombic repulsion was highly screened by the van der Waals interaction, and the solvation effect resulted a prodigious contribution to the van der Waals interaction. The molecular interaction model for lithium ion in different solvents was established by numerical fitting (primitive model). Besides, the three-body interaction for lithium ions was also considered and was revealed that the three-body interaction was an attraction, which was effective only when the ions were highly concentrated.

Key words: lithium ion, super capacitor, density functional theory, model, solvents, microscale

中图分类号:

O642.4

刘宇, 江浩, 李春忠, 刘洪来. 超级电容器及锂电池中锂离子相互作用模型的构建[J]. 化工学报, 2017, 68(2): 552-559.

LIU Yu, JIANG Hao, LI Chunzhong, LIU Honglai. Construction of interaction model for lithium ion in super capacitors and lithium battery[J]. CIESC Journal, 2017, 68(2): 552-559.

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超级电容器及锂电池中锂离子相互作用模型的构建

Construction of interaction model for lithium ion in super capacitors and lithium battery

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