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

Research output: Contribution to journalArticle

7 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

Fingerprint

Electrolytes
electric batteries
Sodium
sodium
electrolytes
Ions
ions
storage batteries
Secondary batteries
Molecular Dynamics Simulation
Anions
Molecular dynamics
Ion exchange
Theoretical Models
Negative ions
Ligands
molecular dynamics
anions
ligands
Molecules

ASJC Scopus subject areas

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

Cite this

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries. / Okoshi, Masaki; Chou, Chien Pin; Nakai, Hiromi.

In: Journal of Physical Chemistry B, Vol. 122, No. 9, 08.03.2018, p. 2600-2609.

Research output: Contribution to journalArticle

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