离子电池用于离子电池的多聚合物基多离子盐电解质中的原子间相互作用和离子传输
Shylendran Ardhra1, Prabhat Prakash2, Rabin Siva Dev1
1Department Chemistry and Centre for Energy Science, Indian Institute of Science Education and Research Pune, Pune, 411008, India.
多聚合物丝二 (POSS) 电解质与二 (trifluoromethanesulfonyl) imide 在四糖中显示出竞争性的 Li+ 相互作用. 基于POSS的电解质对先进的离子电池具有有前途的离子运输.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 计算化学计算化学
背景情况:
- 离子电池需要先进的电解质来提高性能和安全性.
- 多聚聚合物丝素 (POSS) 和四聚 (G4) 具有作为电解质成分的潜力.
- 二三甲硫) 胺 (LiTFSI) 是一种常见的盐.
研究的目的:
- 研究POSS-G4电解质中的Li+离子相互作用.
- 分析G4/POSS摩尔比对离子行为和移动性的影响.
- 评估基于POSS的电解质在离子电池应用中的潜力.
主要方法:
- 使用了古典分子动力学 (MD) 模拟.
- 辐射分布函数 (RDF) 和终身分析被用来研究相互作用.
- 分析了POSS尾巴和离子物种的形态变化.
- 计算了自我扩散系数和阴离子转移数.
主要成果:
- 观察到Li+与G4氧和POSS位点 (O和N) 的竞争相互作用.
- 发现Li+-POSS相互作用的寿命比Li+-G4相互作用的时间更长.
- 溶剂分离离子对 (SSIP) 在32/1的G4/POSS比率中占主导地位.
- 自扩散系数和阴离子转移数显示了有利的趋势.
结论:
- 基于POSS的电解质表现出复杂的Li+离子协调和溶解行为.
- G4/POSS比率显著影响离子动力学和物种化.
- 模拟MD提供与实验性NMR数据一致的见解,支持其对离子电池的潜力.
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