强与弱缔合阴离子:LiTFSI-LiNO3电解质中的传输-结构关系

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Ervin Rems, Tim Šlosar, Sara Drvaric Talian, Matej Huš, Robert Dominko, Alessandra Serva
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引用次数: 0

摘要

基于盐与弱和强缔合阴离子的混合物的液体电池电解质已经成为高性能、可持续电池技术的有前途的途径。他们的成功主要归功于盐组成对溶剂化结构的独特影响。在这里,我们采用经典的分子动力学模拟,并通过实验数据证实,研究了二溶电解质中的混合锂(三氟甲烷磺酰)亚胺(LiTFSI) /硝酸锂(LiNO3),这是锂硫电池和锂氧电池特别感兴趣的配方。我们研究了弱缔合阴离子(TFSI-)与强缔合阴离子(NO3-)的比例如何影响电解质内的离子运输。我们的研究结果表明,阴离子比例显著影响溶剂化结构和溶剂化动力学,这共同促成了在这些体系中观察到的不同的输运行为。这些发现强调了通过仔细混合阴离子,电池电解质传输特性的可调性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Strongly vs weakly associating anions: Transport-structure relationship in LiTFSI-LiNO3 electrolytes
Liquid battery electrolytes based on mixtures of salts with weakly and strongly associating anions have emerged as a promising route toward high-performance, sustainable battery technologies. Their success is primarily attributed to the unique influence of salt composition on the solvation structure. Here, we employ classical molecular dynamics simulations, corroborated by experimental data, to study mixed lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) / lithium nitrate (LiNO3) in diglyme electrolytes, a formulation of particular interest for lithium–sulfur and lithium-oxygen batteries. We investigate how the ratio of weakly associating anions (TFSI-) to strongly associating anions (NO3-) affects ion transport within the electrolyte. Our findings reveal that the anion ratio significantly impacts both the solvation structure and the solvation dynamics, which together contribute to the distinct transport behavior observed in these systems. These findings underscore the tunability of battery electrolyte transport properties through careful mixing of anions.
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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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