离子导电机制和基于金属有机框架的准固态电解质的设计
Tingzheng Hou1,2, Wentao Xu3, Xiaokun Pei3
1Department of Materials Science and Engineering, University of California, Berkeley, California 94720, United States.
Journal of the American Chemical Society
|June 14, 2022
概括
我们研究了基于多氧甲的金属有机框架 (MOF) 作为准固态电解质. 溶剂辅助跳跃是主要的离子导电机制,为提高电池性能铺平了道路.
科学领域:
- 材料科学
- 电化学
- 计算化学
背景情况:
- 基于多氧甲的金属有机框架 (MOF) 显示为准固态电解质的前景.
- 有效的离子导电对于先进的储能装置至关重要.
研究的目的:
- 研究两种特定的基于聚氧甲的MOF中的离子导电机制:[{MnMo6) 2{TFPM}]和[{AlMo6) 2{TFPM}.
- 了解溶解结构在促进离子 (Li+) 运输中的作用.
- 提出一种新的MOF设计,以提高电解质性能.
主要方法:
- 使用古典分子动力学,量子化学和大规范蒙特卡洛模拟的理论研究.
- 对MOF材料的实验性描述.
- 分析静态和动态溶解结构以阐明Li+运动.
主要成果:
- 主要的离子导电机制被确定为溶剂辅助跳跃,占离子传输的77%以上.
- 获得了详细的溶解结构,提供了Li+运动的高空间和时间分辨率.
- 提出的一种不透的MOF-688 (单折) 材料的预测性能比当前最先进的电解质 (1.6-1.7mS cm-1 vs. 0.19-0.35mS cm-1) 好6-8倍.
结论:
- 溶剂辅助跳跃是这些基于多氧金属的离子导电的主要机制.
- 了解溶解动力学是优化固态电解质中的Li+运输的关键.
- MOF架构的合理设计可以显著提高下一代电池的电解质性能.
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