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The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions

文献类型：期刊论文

作者Zheng, Junrong1,2,3; Zhang, Yufan; Jiang, Bo2; Ponnuchamy, Veerapandian4,5,6,7,8; Shen, Yuneng2; Yang, Xueming2; Yuan, Kaijun2; Vetere, Valentina7,8; Mossa, Stefano4,5,6; Skarmoutsos, Ioannis4,5,6
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
出版日期2016-09-15
卷号7期号:18页码:3554-3559
ISSN号1948-7185
DOI10.1021/acs.jpclett.6b01664
文献子类Article
英文摘要Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A comprehensive understanding at the nanoscale of the solvation structure of lithium ions in nonaqueous carbonate electrolytes is, however, still unclear. We have measured by femtosecond vibrational spectroscopy the orientational correlation time of the CO stretching mode of Li+-bound and Li+ unbound ethylene carbonate molecules, in LiBF4, LiPF6, and LiClO4 ethylene carbonate solutions with different concentrations. Surprisingly, we have found that the coordination number of ethylene carbonate in the first solvation shell of Li+ is only two, in all solutions with concentrations higher than 0.5 M. Density functional theory calculations indicate that the presence of anions in the first coordination shell modifies the generally accepted tetrahedral structure of the complex, allowing only two EC molecules to coordinate to Li+ directly. Our results demonstrate for the first time, to the best of our knowledge, the anion influence on the overall structure of the first solvation shell of the Li+ ion. The formation of such a cation/solvent/anion complex provides a rational explanation for the ionic conductivity drop of lithium/carbonate electrolyte solutions at high concentrations.
WOS关键词NONAQUEOUS ELECTROLYTE-SOLUTIONS ; PROPYLENE CARBONATE ; LITHIUM PERCHLORATE ; SOLVENT INTERACTION ; SOLVATION ; BATTERIES ; MIXTURES ; NMR
WOS研究方向Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种英语
WOS记录号WOS:000383641800004
出版者AMER CHEMICAL SOC
源URL[http://cas-ir.dicp.ac.cn/handle/321008/170190]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Zheng, Junrong; Ponnuchamy, Veerapandian; Yuan, Kaijun; Skarmoutsos, Ioannis
作者单位1.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China
3.Rice Univ, Dept Chem, Houston, TX 77005 USA
4.Univ Grenoble Alpes, INAC SYMMES, F-38000 Grenoble, France
5.CNRS, INAC SYMMES, F-38000 Grenoble, France
6.CEA, INACS YMMES, F-38000 Grenoble, France
7.Univ Grenoble Alpes, LITEN DEHT, F-38000 Grenoble, France
8.CEA, LITEN DEHT, F-38000 Grenoble, France
推荐引用方式
GB/T 7714		 Zheng, Junrong,Zhang, Yufan,Jiang, Bo,et al. The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2016,7(18):3554-3559.
APA Zheng, Junrong.,Zhang, Yufan.,Jiang, Bo.,Ponnuchamy, Veerapandian.,Shen, Yuneng.,...&Skarmoutsos, Ioannis.(2016).The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,7(18),3554-3559.
MLA Zheng, Junrong,et al."The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7.18(2016):3554-3559.

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来源：大连化学物理研究所

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