Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents

Masaki Okoshi, Yuki Yamad, Atsuo Yamad, Hiromi Nakai

Research output: Contribution to journalArticle

108 Citations (Scopus)

Abstract

De-solvation of a Li ion at an electrode/electrolyte interface can be the rate-determining step of the reaction in lithium-ion secondary batteries. The present study theoretically evaluates the de-solvation energies of Li, Na, and Mg ions to organic electrolyte solvents. The Na-ion complexes revealed commonly smaller de-solvation energies compared to the Li-ion complexes due to the weaker Lewis acidity, while the solvation structures were similar to each other. The Mg-ion complexes showed remarkably larger de-solvation energies because of the double positive charge. The increase of coordination number, which was associated with the change in the solvation structure, was observed for the Mg-ion complexes. Detailed analysis revealed good correlations between the de-solvation energies and the electrostatic potentials made by the solvents, as well as the chemical hardness of the solvents.

Original languageEnglish
Pages (from-to)A2160-A2165
JournalJournal of the Electrochemical Society
Volume160
Issue number11
DOIs
Publication statusPublished - 2013 Dec 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

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