关于通过DFT计算获得的离子液体的阳极极限的一些考虑
Annalisa Paolone1, Simone Di Muzio1,2, Oriele Palumbo1
1Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, Piazzale Aldo Moro 5, 00185 Rome, Italy.
Entropy (Basel, Switzerland)
|May 27, 2023
概括
研究人员开发了一种新的实证模型来预测离子液体的电化学稳定性,用于更安全,更高能量的离子电池. 这种方法通过结合真空和溶剂计算来提高准确性,加速材料发现.
科学领域:
- 电化学 电化学 电化学
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
背景情况:
- 离子液体是高能离子电池的有希望的电解质,因为它们的安全性.
- 预测离子液体的电化学稳定性对于发现新材料至关重要.
- 目前的方法难以准确估计离子液体的阳极极限.
研究的目的:
- 批判性地评估阳极极限对各种离子最高占有分子轨道 (HOMO) 水平的线性依赖.
- 开发一种更可靠的算法来估计离子液体的电化学稳定性.
- 加速发现适合用于高电位电池应用的离子.
主要方法:
- 使用DFT函数的线性回归分析将27个离子的阳极极限与HOMO水平关联起来.
- 基于真空中垂直电子转换的电化学稳定性的建模.
- 开发一种新的经验模型,将真空和溶解能量依赖计算结合起来.
主要成果:
- 在阳极极限和HOMO水平之间发现了有限的线性相关性 (r ≈ 0.7).
- 功能M08-HX显示MSE为1.61 V2的真空式垂直过渡.
- 拟议的实证模型将MSE降低到1.29 V2,并改善相关性至r ≈ 0.72.
结论:
- 简单的基于HOMO的模型不足以准确预测离子液体的阳极极限.
- 在计算模型中计算溶解能量的计算显著改善了电化学稳定性预测.
- 这种新的经验模型为发现用于先进离子电池的稳定离子液体电解质提供了更可靠的方法.
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