协同的双电解质添加剂,用于化物丰富的Li金属阳极表面的固体电解质接口:对电解质分解的机械理解
Shih-Huang Pan1, Santhanamoorthi Nachimuthu1, Bing Joe Hwang2
1Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 10617, Taiwan.
Journal of colloid and interface science
|June 30, 2023
概括
双重添加剂乙烯碳酸盐 (FEC) 和二酸 (LiPF) 提高了金属阳极上的固体电解质介面 (SEI) 层质量. 这通过促进富含LiF的SEI和减少危险的副产品来提高电池的稳定性.
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
- 计算化学的计算化学
背景情况:
- 稳定金属阳极对于高能量密度电池至关重要.
- 控制固体电解质相间层 (SEI) 的质量仍然是一个重大挑战.
研究的目的:
- 研究二重添加剂乙烯碳酸盐 (FEC) 和二酸 (LiPF) 对SEI形成的协同作用.
- 了解这些添加剂与商业电解质中的金属阳极的反应性.
主要方法:
- 使用密度函数理论 (DFT) 和初始分子动力学 (AIMD) 模拟.
- 在各种电解质混合物 (纯,单添加剂,双添加剂) 中系统地探索SEI形成机制.
主要成果:
- 双添加剂加速盐和添加剂的减少,促进富含LiF的SEI层.
- 计算的原子电荷准确地预测F1s XPS信号,与实验发现保持一致.
- 双重添加剂抑制了不必要的溶剂降解,减少了危险的副产品.
结论:
- 结合FEC和LiPF可显著提高金属阳极上的SEI层质量.
- 这种双添加方法为稳定先进电池中的金属阳极提供了一个有希望的策略.
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