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 language | English |
|---|---|
| Pages (from-to) | 2600-2609 |
| Number of pages | 10 |
| Journal | Journal of Physical Chemistry B |
| Volume | 122 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 2018 Mar 8 |
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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 journal › Article
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TY - JOUR
T1 - Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries
AU - Okoshi, Masaki
AU - Chou, Chien Pin
AU - Nakai, Hiromi
PY - 2018/3/8
Y1 - 2018/3/8
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85043713578&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85043713578&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.7b10589
DO - 10.1021/acs.jpcb.7b10589
M3 - Article
VL - 122
SP - 2600
EP - 2609
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 9
ER -