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发现了用于离子电池的基阴极材料
Xuan Zhou1,2, Abhishek Khetan1,3, Jie Zheng4
1DIFFER - Dutch Institute for Fundamental Energy Research De Zaale 20 5612 AJ Eindhoven the Netherlands s.er@differ.nl.
Digital discovery
|November 28, 2023
概括
研究人员通过计算选了20万个子分子,以寻找高性能离子电池 (LIB). 他们确定了349种有前途的有机阴极材料,并通过实验验证了一个用于LIB应用的材料.
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:
- 有机阴极材料为高性能离子电池 (LIB) 提供了一个有希望的替代品.
- 潜在有机分子的巨大化学空间需要高效的计算选方法.
- 实验性地探索这些材料是耗时且资源密集的.
研究的目的:
- 为LIBs开发和应用一个节省时间和资源的计算方案,用于探索基有机阴极材料.
- 识别具有理想的电化学和合成性质的新型高性能子衍生物.
- 为未来有机阴极材料的合理设计建立定量结构-属性关系.
主要方法:
- 在大约20万个基于子的分子上进行了高通量计算搜索.
- 机器学习和半经验量子力学方法被整合到选方案中.
- 计算了电池的关键特性 (氧化还原潜力,容量,能量密度,合成复杂性),并评估了化后的结构完整性.
主要成果:
- 总共有349个子分子被确定为LIBs的潜在高性能阴极材料.
- 缩小尺寸可视化了化学空间,有助于对实验验证进行下调选择.
- 对1,4,9,10-基的实验分析显示,测量和预测的氧化还原潜力 (3.3/2.4V与3.2/2.3V) 之间有很好的一致性.
结论:
- 开发的计算方案有效地选了巨大的化学空间,以寻找潜在的LIB阴极材料.
- 349 子衍生物显示出作为下一代有机阴极材料的前景.
- 定量结构-属性关系为先进的基LIB阴极的合理设计提供了基础.
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