Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries,The Journal of Physical Chemistry B

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Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-02-12 00:00:00 , DOI: 10.1021/acs.jpcb.7b10589
Masaki Okoshi _{1,

2} , Chien-Pin Chou ₃ , Hiromi Nakai _{1,

2,

3,

4}

Affiliation

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.

中文翻译：

钠离子电池超浓缩电解质溶液中载流子离子扩散的理论分析

作为用于二次电池的新型液体电解质，超浓缩电解质溶液由于其非同寻常且有利的特性而受到越来越多的关注，这些特性是由具有极少量游离溶剂分子的独特溶液结构引起的。本理论研究使用大规模量子分子动力学模拟研究了这些用于Na离子电池的电解质溶液的结构和动力学性质的浓度依赖性。Na ⁺离子动力学性质的微观分析表明，配体（溶剂/阴离子）交换反应是Na ⁺离子的另一种扩散途径，是超浓缩条件下载流子离子扩散的原因。

更新日期：2018-02-12

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