将有机子作为离子电池的阴极材料进行虚拟选
Xuan Zhou1,2, René A J Janssen1,3, Süleyman Er1
1DIFFER - Dutch Institute for Fundamental Energy Research De Zaale 20 5612 AJ Eindhoven The Netherlands s.er@differ.nl.
Energy advances
|June 16, 2023
概括
高通量虚拟选确定了17种子化合物,作为离子电池的有希望的阴极材料. 这些稳定,商用分子显示出对能源应用的潜力.
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:
- 高通量虚拟选 (HTVS) 对于在能源应用中发现新材料至关重要.
- 基于金的化合物有可能作为储能器件中的活性材料.
研究的目的:
- 使用HTVS识别使用HTVS的离子电池阴极的稳定,商用子衍生物.
- 预测潜在的正极材料的关键电化学特性和评估分子稳定性.
主要方法:
- 基于子的化合物的虚拟选库的自动生成.
- 物理化学描述符的计算,以预测电池相关的特征 (减少潜力,能量密度,充电容量,稳定性).
- 分子动力学模拟以评估化衍生物的长期行为.
主要成果:
- 选了约45万个分子,识别了326种商用化合物.
- 预计289个分子对离子电池阴极相关的化反应具有稳定性.
- 在性能指标分析后,缩小到21种金,建议17种化合物进行验证.
结论:
- 17化合物显示出作为离子电池的阴极材料的巨大潜力.
- 在HTVS方法有效地识别有前途的,稳定的,和商业可用的候选人储能应用程序.
- 建议对建议的基阴极材料进行进一步的实验验证.
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