超级电容器及锂电池中锂离子相互作用模型的构建

发布时间：2019-03-17 14:05

【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。
[Abstract]:The high concentration of lithium ions in supercapacitors and lithium batteries can guide the development of accurate lithium-ion interaction models to predict the performance of supercapacitors and lithium batteries and to design electrode materials. The interaction between lithium ions in supercapacitors and lithium batteries was calculated by quantum density functional theory. The characteristics of short-range van der Waals interaction between lithium ions and the effect of solvation on van der Waals interaction were investigated. It is found that van der Waals can shield Coulomb exclusion to a large extent in the short-range region, and the solvation effect has a great contribution to van der Waals' effect. A molecular model of lithium ion interaction (implicit solvent model) which can be used in different solvent environments was established by numerical fitting. In addition, the three-body interaction between lithium ions was also investigated. It was found that the three-body interaction was attractive, and only had a great influence on the local enrichment of lithium ions.
【作者单位】：化学工程联合国家重点实验室华东理工大学化工学院;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;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;
【基金】：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)~~
【分类号】：TM53;TM912

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