LiTFSI混合电解质中的溶解和传输特性:来自计算机模拟的基添加剂的影响
Piyusaranjan Giri1, Madhurima Jana1
1Molecular Simulation Laboratory, Department of Chemistry, National Institute of Technology, Rourkela, India.
Chemistry, an Asian journal
|November 23, 2025
概括
分子动力学模拟显示,添加剂和乙烯碳酸盐破坏电解质中的离子配对,增强离子解离和运输. 基于二甲基硫氧化物的电解质显示出改善的阴离子运输和减少与添加剂的离子配对.
科学领域:
- 电化学和材料科学 材料科学
- 计算化学和分子建模
背景情况:
- 离子电池电解质需要优化离子运输和解离,以获得高效的性能.
- 二三甲硫) 胺 (LiTFSI) 是一种常见的电解质盐,但其离子配对可以阻碍导电性.
- 溶剂选择和添加剂显著影响LiTFSI溶解结构和离子运输动态.
研究的目的:
- 调查 LiTFSI 在 1,3-二氧化 (DIO) 和二甲基硫氧化物 (DMS) 基电解质中的结构性,溶解性和运输性.
- 评估乙烯碳酸盐 (EC) 和基添加剂 (CBSt,BOH) 对LiTFSI离子配对和解离的影响.
- 了解这些电解质系统中溶解,离子相互作用和阴离子运输数之间的相关性.
主要方法:
- 广泛的分子动力学 (MD) 模拟被用于模拟电解质行为.
- 分析包括辐射分布函数 (g(r)) 来研究离子配对和溶解.
- 相互作用能量计算量化了Li+-TFSI−结合的强度.
主要成果:
- 在基于DIO的电解质中,EC添加削弱了Li+-TFSI-相互作用,而CBSt进一步破坏了离子配对,增强了解离.
- 基于DMS的电解质表现出本质上较弱的Li+-TFSI−相互作用,并促进了离子流动性;CBSt也减轻了离子配对.
- 添加剂,特别是CBSt,在不同的溶剂系统中有效降低了Li+-TFSI−相互作用能量.
结论:
- 虽然基于DIO的电解质显示出良好的阴离子传输,但含添加剂的基于DMS的电解质改善了传输和减少了离子配对,特别是与EC.
- 该研究强调了溶剂特性和添加剂化学在为先进的电池应用量身定制LiTFSI电解质性能方面的作用.
- 基添加剂在促进离子解离和增强LiTFSI电解质中的阴离体运输方面是有效的.
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