在P2层离子电池阴极中的缓解行为
Hui Wan1,2, Shu Li1, Xiang-Long Zhang1
1Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China.
The journal of physical chemistry letters
|November 16, 2023
概括
在离子电池阴极中的 (Mg) 兴奋剂通过迁移到层来防止相位过渡. 这种Mg分离在高压循环期间稳定了结构,提高了电池的性能.
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
- 计算材料科学科学 计算材料科学
背景情况:
- 层叠的离子电池阴极容易发生相位过渡,阻碍了它们的性能.
- 异原子兴奋剂可以抑制这些转变,但它们在运行期间的原子尺度行为尚不清楚.
- 了解剂机制对于开发稳定高效的离子电池至关重要.
研究的目的:
- 在工作条件下研究P2-Na0.67Ni0.33Mn0.67O2阴极中的 (Mg) 剂的缓解行为和原子尺度机制.
- 阐明Mg兴奋剂如何抑制自行车运动期间有害的P2-O2相位过渡.
主要方法:
- 结合实验技术与密度函数理论 (DFT) 计算.
- 模拟 (Na) 提取并分析了Mg兴奋剂的扩散途径和聚合行为.
- 研究了Mg分离对正极材料的结构和电子效应.
主要成果:
- 的提取引发了一个"空气效应",将Mg剂从过渡金属 (TM) 层迁移到层.
- 高含量促进集体扩散和聚合,形成丰富的区域和空缺.
- 分离有效地抑制P2-O2相转换,通过增强Mg-O的静电吸引力,稳定氧层,减轻格子体积变化.
结论:
- 在Na提取过程中,Mg补充剂通过空气效应在阴极结构内迁移和分离.
- 这种Mg分离是抑制P2-Na0.67Ni0.33Mn0.67O2中的P2-O2相过渡的主要机制.
- 为设计用于储能的先进分层阴极提供了基本的原子层次洞察力.
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