通过机器学习揭示电子结构-化学吸收关系,以加速通过机器学习发现水性电池添加剂
Ravindra Kokate1, Dipan Kundu1, Priyank V Kumar1
1School of Chemical Engineering, University of New South Wales, Kensington, NSW, Australia.
Small (Weinheim an der Bergstrasse, Germany)
|December 22, 2025
概括
提高离子电池的可充电性需要了解电解质添加剂. 这项研究使用机器学习来预测基于电子结构的增材性能,从而实现更快的选,以改善电池周期寿命.
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:
- 水性离子电池 (AZIB) 面临的挑战是阳极的可充电性.
- 电解质添加剂对于改善AZIB性能至关重要,表面的吸附能量是关键预测因素.
研究的目的:
- 开发一种机器学习 (ML) 框架,用于预测有机电解质添加剂在阳极上的吸附能量.
- 为了能够快速准确地选添加剂以提高AZIB循环寿命.
主要方法:
- 利用密度函数理论 (DFT) 来计算301种有机添加剂的电子特性.
- 使用状态和边界分子轨道 (HOMO/LUMO) 的sp频密度的统计时刻作为ML模型输入.
- 评估了七个ML模型,其中Random Forest表现最好.
主要成果:
- 随机森林模型在预测吸附能量方面取得了高精度 (RMSE:0.140 eV,MAE:0.113 eV).
- 强调了sp波段形状 (第三阶时刻) 和LUMO能量在确定吸附趋势中的重要性.
- 建立了电子结构和化学反应性之间的相关性,类似于过渡金属的d波段模型.
结论:
- 开发的ML框架为AZIBs电解质添加剂的高通量选提供了一种有效的方法.
- 发现有机分子电子结构和它们与金属表面的相互作用之间的基本关系.
- 提供了设计优质电解质添加剂的见解,以提高AZIB的稳定性和效率.
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