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dc.contributor.author邢丽丹zh_CN
dc.contributor.author杨茹zh_CN
dc.contributor.author唐贤文zh_CN
dc.contributor.author黄文娜zh_CN
dc.contributor.author刘其峰zh_CN
dc.contributor.author余启鹏zh_CN
dc.contributor.author李伟善zh_CN
dc.contributor.authorXING Li-danzh_CN
dc.contributor.authorYANG Ruzh_CN
dc.contributor.authorTANG Xian-wenzh_CN
dc.contributor.authorHUANG Wen-na1zh_CN
dc.contributor.authorLIU Qi-fengzh_CN
dc.contributor.authorYU Qi-pengzh_CN
dc.contributor.authorLI Wei-shanzh_CN
dc.date.accessioned2014-12-19T07:06:19Z
dc.date.available2014-12-19T07:06:19Z
dc.date.issued2014-12-28zh_CN
dc.identifier.citation电化学,2014,20(6):547-552.zh_CN
dc.identifier.issn1006-3471zh_CN
dc.identifier.urihttp://dx.doi.org/10.13208/j.electrochem.140418zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/80550
dc.description.abstract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.zh_CN
dc.description.abstractIn 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.zh_CN
dc.description.sponsorship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zh_CN
dc.language.isozhzh_CN
dc.publisher厦门大学《电化学》编辑部zh_CN
dc.relation.ispartofseries研究论文zh_CN
dc.relation.ispartofseriesArticleszh_CN
dc.source.urihttp://electrochem.xmu.edu.cn/CN/abstract/abstract10119.shtmlzh_CN
dc.subject锂离子电池zh_CN
dc.subject电解液zh_CN
dc.subject溶剂分子-离子结构zh_CN
dc.subject密度泛函方法zh_CN
dc.subjectlithium ion batteryzh_CN
dc.subjectelectrolytezh_CN
dc.subjectinteraction structure of solvent-ionzh_CN
dc.subjectdensity functional theoryzh_CN
dc.title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zh_CN
dc.title.alternativeDensity Functional Theory Study on the Structures of Solvent-Ion in the Electrolyte of Lithium Ion Batteryzh_CN
dc.typeArticlezh_CN
dc.description.note作者联系地址: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 510170zh_CN
dc.description.noteAuthor's Address: 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, Chinazh_CN
dc.description.note通讯作者E-mail:xingld@scnu.edu.cn, liwsh@scnu.edu.cnzh_CN


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