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评估离子移动性的材料设计原则,用于介质阴极中的离子移动性

Jiyoon Kim^1,2, Dogancan Sari^1,2, Qian Chen²

¹Department of Materials Science and Engineering, University of California, Berkeley, California 94704, United States.

Chemistry of materials : a publication of the American Chemical Society

|January 20, 2025

概括

研究人员开发了用于多价离子电池的新 (Ca) 阴极,确定了W2O3和PO4以及27种其他有前途的材料. 这使得可持续的储能超越了离子技术.

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:

多价离子电池为离子电池提供了可持续的,更安全的替代品,离子系统由于其低电化学潜力而特别有吸引力.
可充电电池的一个主要挑战是识别具有高效离子传输的正极材料.

研究的目的:

使用高通量计算方法发现新阴极材料.
建立设计原则,以提高电极材料中的离子流动性.
为了加速发现电池中介电极的发现.

主要方法:

调整了一个高通量计算管道,以选空的间接主机.
使用裸体弹性带 (NEB) 计算来确定离子运输障碍.
开发和应用机器学习 (ML) 模型 (Random Forest,XGBoost) 在密度函数理论 (DFT) 数据上进行训练,以加速选.

主要成果:

确定了W2O3(PO4)2作为具有低NEB屏障 (168 meV) 的有前途的Ca阴极,并证明了可逆的Ca循环 (25 mA h/g).
使用ML模型预测离子流动性的准确度达到了92%.
突出了27种新的Ca阴极材料,用于未来的研究.

结论:

该研究成功识别和验证了新的Ca阴极材料,解决了可充电电池开发中的关键瓶.
综合计算和ML方法显著加快了有效的多价离子电池材料的发现.
这项工作为更可持续,更高能量密度的电池技术铺平了道路.

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