Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries

Masaki Okoshi, Chien Pin Chou, Hiromi Nakai

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Superconcentrated electrolyte solutions are receiving increasing attention as a novel class of liquid electrolyte for secondary batteries because of their unusual and favorable characteristics, which arise from a unique solution structure with a very small number of free solvent molecules. The present theoretical study investigates the concentration dependence of the structural and dynamical properties of these electrolyte solutions for Na-ion batteries using large-scale quantum molecular dynamics simulations. Microscopic analysis of the dynamical properties of Na+ ions reveals that ligand (solvent/anion) exchange reactions, an alternative diffusion pathway for Na+ ions, are responsible for carrier ion diffusion in the superconcentrated conditions.

Original languageEnglish
Pages (from-to)2600-2609
Number of pages10
JournalJournal of Physical Chemistry B
Volume122
Issue number9
DOIs
Publication statusPublished - 2018 Mar 8

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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