全固态Li-S电池中的阴极-电解质接口的热力学和动力学
Manas Likhit Holekevi Chandrappa1, Ji Qi2, Chi Chen1
1Department of NanoEngineering, University of California San Diego, 9500 Gilman Drive, Mail Code 0448, La Jolla, California 92093-0448, United States.
Journal of the American Chemical Society
|September 23, 2022
概括
固态电解质,特别是硫化物,通过防止多硫化物穿,显示出稳定硫电池的潜力. 这项研究探讨了改进能量存储解决方案的阴极电解质接口.
科学领域:
- 材料科学
- 电化学
- 计算化学
背景情况:
- 硫电池 (LSB) 具有高能量密度,但受到多硫化物转移和容量衰减的影响.
- 固态电解质 (SE) 是LSB液体电解质的有希望的替代品.
研究的目的:
- 在全固态LSB中研究阴极电解质接口的热力学和动力学.
- 确定稳定的SE材料并了解它们与硫阴极的相互作用.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 机器学习的原子间潜力.
- 分子动力学 (MD) 模拟.
主要成果:
- 与氧化物,化物和化物相比,硫化对S8阴极具有更高的稳定性.
- 像LiAlS2,Sc2S3和Y2S3这样的二元和三元硫化物是有效的缓冲层.
- MD模拟显示Li3PS4(100) 表面与S8形成稳定的接口,具有2D通道和减少Li扩散障碍.
结论:
- 基于硫化物的SE是完全固态LSB的理想选择.
- 精心设计的接口对于开发具有更高性能和稳定的下一代LSB至关重要.
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