Theoretical analysis of the oxidation potentials of organic electrolyte solvents

Masaki Okoshi, Atsushi Ishikawa, Yoshiumi Kawamura, Hiromi Nakai

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

This study theoretically evaluated oxidation potentials of a wide variety of solvents, using the recently developed highly reliable solvation model, called HSM, combined with the accurate quantum chemical methods. Reasonable agreements with experimental values were observed. Analyses on the characteristics of the highest occupied molecular orbital and chemical hardness of solvents showed qualitative and quantitative correlations with oxidation potentials, respectively.

Original languageEnglish
Pages (from-to)A103-A105
JournalECS Electrochemistry Letters
Volume4
Issue number9
DOIs
Publication statusPublished - 2015

ASJC Scopus subject areas

  • Fuel Technology
  • Electrochemistry
  • Materials Chemistry

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