快速离子导体的快速挖掘通过子图同态匹配
Wentao Zhang1, Mouyi Weng1,2, Mingzheng Zhang1
1School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, P. R. China.
Journal of the American Chemical Society
|June 28, 2024
概括
一种新的子图异构法客观地评估了无机固态电解质 (ISSE) 的相似性. 这种方法确定了具有先进电池技术潜力的新型快速离子导体.
科学领域:
- 材料科学
- 计算化学
- 固态化学
背景情况:
- 高通量计算选加速了无机固态电解质 (ISSEs) 的发现.
- 识别ISSE的关键特征往往是主观的,也是有争议的.
- 现有的方法在评估ISSE的结构类比方面缺乏客观性.
研究的目的:
- 开发一种客观的方法来评估基于局部原子环境的无机化合物之间的相似性.
- 发现与NASICON原型相似的新型ISSE材料.
- 确定具有良好的离子导电性和电化学稳定性的潜在ISSE.
主要方法:
- 开发了一个子图异构匹配算法,以客观地评估结构相似性.
- 该方法分析了局部原子环境的拓,以进行化合物比较.
- 计算选包括电子结构和电化学稳定性窗口分析.
主要成果:
- 发现了四种与NASICON原型非常相似的新结构类型.
- 这些结构具有有利的扩散路径和与原型相比的离子导电性.
- 总共有13种化合物根据结构和电化学标准被确定为潜在的ISSE.
结论:
- 亚图同态法为跨多种组成的快速离子导体采矿提供了一个客观的方法.
- 结构拓是设计具有高离子导电性的ISSEs的一个关键因素.
- 这项工作为下一代固态电解质的加速发现和设计提供了途径.
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