P-toluenesulfonyl异酸盐对溶解结构和在高温下对石墨阳极的固体电解质介相形成的影响
Qianqian Wang1, Ninggui Ma1, Yaqin Zhang1
1Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, China.
Journal of colloid and interface science
|November 2, 2024
概括
P-toluenesulfonyl isocyanate (PTSI) 通过稳定固体电解质介相层 (SEI) 在高温下提高离子电池的性能. 这种添加剂抑制了溶剂和离子分解,提高了电池的寿命和安全性.
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:
- 固体电解质介相 (SEI) 对离子电池 (LIB) 的性能和寿命至关重要,尤其是在高温下.
- 电解质添加剂是控制SEI形成动力学和稳定性的关键.
研究的目的:
- 用分子动力学 (MD) 和初始MD (AIMD) 模拟来研究P-toluenesulfonyl isocyanate (PTSI) 在高温下对SEI形成的影响.
- 了解PTSI如何影响Li+周围的溶解结构以及LiPF6/EC/DMC电解质的稳定性.
主要方法:
- 使用分子动力学 (MD) 模拟来分析溶解结构.
- 使用初始分子动力学 (AIMD) 模拟来研究电解质分解和SEI稳定性.
- 在高温条件下研究带有或没有PTSI添加剂的LiPF6/EC/DMC电解质.
主要成果:
- PTSI修改了Li+溶解,改变了乙烯碳酸盐 (EC) 和二甲基碳酸盐 (DMC) 分子的比率.
- AIMD模拟显示,PTSI在高温下抑制了溶剂分子和PF6离子的分解.
- 增强的结合强度和减少的结合长度表明,在存在PTSI时,溶剂分子和盐离子的反应性降低.
结论:
- 在高温下,PTSI作为一种有效的电解质添加剂,可增强LIB中的SEI层稳定性.
- 通过PTSI抑制分解途径,有助于提高电池性能和寿命.
- 来自模拟的微观洞察力有助于合理设计用于下一代LIB的先进电解质添加剂.
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