Structural Variation in Carbonate Electrolytes by the Addition of Li Salts Studied by X-Ray Total Scattering

Koji Kimura, Kouichi Hayashi, Hisao Kiuchi, Masahito Morita, Jun Haruyama, Minoru Otani, Hikari Sakaebe, Fumika Fujisaki, Kazuhiro Mori, Masao Yonemura, Yasuhiro Takabayashi, Tomotaka Nakatani, So Fujinami, Toshiharu Fukunaga, Eiichiro Matsubara

Research output: Contribution to journalArticlepeer-review

Abstract

X-ray total scattering measurements are carried out for the typical electrolyte used in lithium-ion batteries, that is, the mixture of ethylene carbonate (EC) and ethyl methyl carbonate (EMC) electrolyte with LiPF6 salt. The obtained pair distribution function is compared with that of the EC/EMC solvent without LiPF6, to investigate the effect of the Li+ cation on the intramolecular structure. It is found that the peak shift corresponding to the shrinking of the CO bonds is induced by dissolving LiPF6. Also, the peak height becomes lower by the addition of LiPF6. These behaviors are also observed by the X-ray total scattering measurements for the mixture of EC and dimethyl carbonate (DMC) with and without LiPF6. Also, it is ascertained that such a shrinking is present in EC/DMC electrolytes by means of neutron total scattering. First-principles calculations on the basis of the density functional theory for isolated EC, EMC, and DMC molecules with the Li+ cation confirm that the shrinking of the CO bond is accompanied by the formation of the solvation structure. The observed structural variations induced by adding LiPF6 will be a good indicator for the formation of the solvation structure.

Original languageEnglish
Article number2000100
JournalPhysica Status Solidi (B) Basic Research
Volume257
Issue number11
DOIs
Publication statusPublished - Nov 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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