Li-Ion Transport and Solution Structure in Sulfolane-Based Localized High-Concentration Electrolytes

电解质 环丁砜 离子 化学 稀释 化学物理 电导率 离子运输机 分子动力学 离子电导率 无机化学 电极 计算化学 溶剂 物理化学 热力学 有机化学 物理
作者
Taku Sudoh,Shuhei Ikeda,Keisuke Shigenobu,Seiji Tsuzuki,Kaoru Dokko,Masayoshi Watanabe,Wataru Shinoda,Kazuhide Ueno
出处
期刊:Journal of Physical Chemistry C [American Chemical Society]
卷期号:127 (25): 12295-12303 被引量:6
标识
DOI:10.1021/acs.jpcc.3c02112
摘要

Localized high-concentration electrolytes (LHCEs), which are mixtures of highly concentrated electrolytes (HCEs) and non-coordinating diluents, have attracted significant interest as promising liquid electrolytes for next-generation Li secondary batteries, owing to their various beneficial properties both in the bulk and at the electrode/electrolyte interface. We previously reported that the large Li+-ion transference number in sulfolane (SL)-based HCEs, attributed to the unique exchange/hopping-like Li+-ion conduction, decreased upon dilution with the non-coordinating hydrofluoroether (HFE) despite the retention of the local Li+-ion coordination structure. Therefore, in this study, we investigated the effects of HFE dilution on the Li+ transference number and the solution structure of SL-based LHCEs via the analysis of dynamic ion correlations and molecular dynamics simulations. The addition of HFE caused nano-segregation in the SL-based LHCEs to afford polar and nonpolar domains and fragmentation of the polar ion-conducting pathway into smaller clusters with increasing HFE content. Analysis of the dynamic ion correlations revealed that the anti-correlated Li+–Li+ motions were more pronounced upon HFE addition, suggesting that the Li+ exchange/hopping conduction is obstructed by the non-ion-conducting HFE-rich domains. Thus, the HFE addition affects the entire solution structure and ion transport without significantly affecting the local Li+-ion coordination structure. Further studies on ion transport in LHCEs would help obtain a design principle for liquid electrolytes with high ionic conductivity and large Li+-ion transference numbers.
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