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Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications

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在二酸中电荷运输的机制

Lorenzo Gigli¹, Davide Tisi¹, Federico Grasselli¹

¹Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne, Lausanne 1015, Switzerland.

Chemistry of materials : a publication of the American Chemical Society

|February 19, 2024

概括

正硫酸 (Li3PS4) 呈现出由PS4翻转驱动的superionic行为,增强了离子导电性. 机器学习潜力揭示了Li3PS4固体电解质中的离子运输机制的洞察力.

科学领域:

材料科学材料科学材料科学
固态化学固态化学
计算材料科学科学计算材料科学

背景情况:

正氧酸盐 (Li3PS4) 是电池的有前途的固体电解质,由于其导电性和稳定性.
离子运输的精确机制和PS4动态的影响仍然不清楚.
了解这些微观细节对于优化Li3PS4性能至关重要.

研究的目的:

研究Li3PS4.4所有相中的离子传输的微观机制.
阐明 PS4 动态在 Li3PS4.4 超声波行为中的作用.
开发精确的机器学习潜力来模拟离子运输.

主要方法:

基于DFT引用 (PBEsol,r2SCAN,PBE0) 的机器学习潜力的开发.
使用大型系统大小和时间尺度对Li3PS4在其α,β和γ阶段进行模拟.
分析离子扩散,PS4动态和内部离子相关性.

主要成果:

PS4翻转激活了结构性转变,增加了Li-site的可用性,并减少了Li-ion扩散激活能量.
PS4四面体的轮效应并没有显著增强离子扩散.
由于内部的相关性,Nernst-Einstein近似无法准确预测电导率. 由于内部的相关性,Nernst-Einstein近似无法准确预测电导率.
PBE0 DFT参考提供了与频段间隙和导电性的实验数据的最佳一致.

结论:

在Li3PS4中,PS4翻转是超声波行为的主要驱动因素.
该研究澄清了PS4动态的作用,排除了之前提出的机制.
准确的DFT引用对于Li3PS4.4的可靠模拟至关重要.
这项工作为先进电池电解质的离子运输提供了基本的见解.

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