电解质涂层用于固态电池的高附着接口,从第一原则开始
Brandi Ransom1, Akash Ramdas1, Eder Lomeli1
1Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States.
ACS applied materials & interfaces
|September 8, 2023
概括
一个新的粘附参数简化了对高粘附材料接口的选. 这种方法加速了对固态电池的先进涂层材料的发现,提高了性能和稳定性.
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:
- 高粘度对于固态电池的性能至关重要,防止分层并改善离子传输.
- 目前用于选接口材料的方法是计算密集且耗时的.
- 确定强大的涂层材料对于下一代固态电池开发至关重要.
研究的目的:
- 开发一种新的粘附参数,用于快速选材料接口.
- 确定具有高粘合力和电化学稳定性的固态电池有前途的涂层材料.
- 为了简化对离子固态电池的先进材料的搜索.
主要方法:
- 使用密度函数理论 (DFT) 对单材料板的计算来推导一个粘附参数.
- 用作电解质和涂层能量的上限的切割能量计算.
- 调整了接触角方程来计算粘附参数,整合了电化学稳定性,丰度和反应性约束.
主要成果:
- 引入了一个计算高效的粘附参数,用于快速的材料接口选.
- 为Li7La3Zr2O12和硫化物电解质系统确定了几种有前途的涂层候选者.
- 验证了之前研究过的材料,如LiAlSiO4和Li5AlO8,作为有效的电极涂层.
结论:
- 开发的粘附参数显著加快了固态电池合适的涂层材料的识别.
- 已识别的候选产品为先进电池技术的实验优化和商业化提供了一条途径.
- 这种方法有助于发现提高电池安全性和寿命的材料.
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