2017年5月
Theoretical Study of the Solvation Effect on the Reductive Reaction of Vinylene Carbonate in the Electrolyte Solution of Lithium Ion Batteries
JOURNAL OF PHYSICAL CHEMISTRY B
- ,
- ,
- 巻
- 121
- 号
- 20
- 開始ページ
- 5293
- 終了ページ
- 5299
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/acs.jpcb.7b02864
- 出版者・発行元
- AMER CHEMICAL SOC
Carbon monoxide generation reaction of vinylene carbonate (VC) in the electrolyte solution of lithium ion batteries (ethylene carbonate (EC) and 1.0 M LiClO4/EC) is studied using the RISM-SCF-SEDD method, a hybrid methodology of statistical mechanics for molecular liquids and quantum chemistry. The analytical treatment of the solvent and lithium salt enables us to treat the complicated composition of the solution such as the concentration of the salt which is difficult for the methods based on the molecular dynamics (MD) simulation. The free energy profile and solvation structure are discussed in order to clarify the effect of the solvent, especially lithium salt on the reaction. The lithium salt strongly stabilizes the system due to the electrostatic interaction compared with the system in which the salt does not exist:The effect of the salt is especially important for considering the ionization process VC.
- リンク情報
- ID情報
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- DOI : 10.1021/acs.jpcb.7b02864
- ISSN : 1520-6106
- Web of Science ID : WOS:000402497500014