可扩展的透网络:在阴离子失序的岩盐阴极材料中的位置扭曲的影响
Yujian Sun1,2, Sichen Jiao1,2, Junyang Wang1,2
1Beijing Frontier Research Center on Clean Energy, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
Journal of the American Chemical Society
|May 17, 2023
概括
离子盐 (DRX) 材料为离子电池 (LIB) 提供了高容量. 新的方法揭示了短距离排序和元素依赖的扭曲,扩大了+透网络以提高电池性能.
科学领域:
- 材料科学
- 电化学
- 计算化学
背景情况:
- 在高容量离子电池 (LIB) 中,有望采用离子岩盐 (DRX) 材料.
- 它们的混乱结构在理解+运输途径方面带来了挑战.
- 一个3D透网络是DRX材料中Li+运输的关键.
研究的目的:
- 研究DRX材料中的当地的原子环境和Li+扩散.
- 了解离子位变异对Li+迁移的影响.
- 为设计先进的DRX阴极材料提供准则.
主要方法:
- 使用逆蒙特卡洛 (RMC) 和中子总散射,对Li1.16Ti0.37Ni0.37Nb0.10O2 (LTNNO) 的大型超级细胞建模.
- 地方原子环境的定量统计分析.
- 用密度函数理论 (DFT) 计算来评估Li+迁移障碍.
主要成果:
- 对短距离订制 (SRO) 和元素依赖的过渡金属 (TM) 位点扭曲的实验验证.
- 从八面体位点观察到Ti4+离子的普遍移位.
- DFT揭示了位置扭曲会通过四面体道改变+迁移障碍,扩大的透网络.
- 估计可访问的含量与观察到的充电能力一致.
结论:
- 这项研究揭示了DRX材料中透网络的可扩展性.
- 场地扭曲会对+扩散途径和容量产生重大影响.
- 这项工作为LIB的优质DRX阴极材料的合理设计提供了宝贵的见解.
更多相关视频
10:03Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques
Published on: November 11, 2013
25.5K
09:36In Situ Lithiated Reference Electrode: Four Electrode Design for In-operando Impedance Spectroscopy
Published on: September 12, 2018
8.8K
相关概念视频
01:19Ionic Strength: Effects on Chemical Equilibria
1.5K
The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
In this solution, the primary...
In this solution, the primary...
1.5K
02:42Ionic Crystal Structures
14.5K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.5K