有机阴极材料的高吞吐量选择 有机阴极材料的高吞吐量选择
Diego López-Carballeira1, Tomáš Polcar1
1Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague, Prague, Czech Republic.
Journal of computational chemistry
|October 6, 2023
概括
计算选确定了先进电池的有希望的有机分子. 这项研究加速了新型电极材料的发现,减少了实验成本和时间.
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
- 计算化学的计算化学
背景情况:
- 传统的无机电池材料在效率和成本方面存在局限性.
- 新的有机电极材料为先进的电池设计提供了一个有希望的替代方案.
- 计算选对于有效识别可行的有机候选物至关重要.
研究的目的:
- 通过计算来选一个庞大的有机分子数据库,以作为电池电极材料的潜在用途.
- 确定具有高电化学性能的候选者,包括降低潜力和能量密度.
- 为实验验证提供有希望的有机分子的精选清单.
主要方法:
- 密度函数理论 (DFT) 高通量计算选来自PubChem数据库的8600万个分子.
- 基于预测的电化学性质对分子的分析和分类.
- 识别超过特定能量密度和电压值的高性能候选者.
主要成果:
- 确定了5445个表现最佳的有机候选产品.
- 预测2,306个候选物具有一个电子的还原潜力>4V与Li/Li+相比.
- 626个分子预测的单电子能量密度> 800Wh kg-1;69个两个电子能量密度> 1300Wh kg-1.
- 识别的分子属于各种家族,包括新和既定的有机电极材料类型,通常具有结合的C-O,N-N或N-C组.
结论:
- 计算选成功确定了大量用于电池电极的高性能有机分子.
- 这项研究为研究人员寻找新材料以有效和负担得起的储能提供了宝贵的资源.
- 这些发现为加速下一代有机电池的实验开发铺平了道路.
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