瓦兹利 - 罗斯晶体剪切相从第一原理的离子干扰和插入机制
Can P Koçer1, Kent J Griffith2,3, Clare P Grey3
1Theory of Condensed Matter, Cavendish Laboratory , University of Cambridge , J. J. Thomson Avenue , Cambridge CB3 0HE , U.K.
Journal of the American Chemical Society
|August 27, 2019
概括
对于离子电池来说, 计算模型揭示了放置和插入机制如何影响结构和电子特性,提高电池性能.
科学领域:
- 材料科学
- 计算化学
- 电化学
背景情况:
- 瓦兹利 - 罗斯晶体切割相是有前途的离子电池电极材料.
- 它们的复杂结构挑战了计算模型和对属性的理解.
研究的目的:
- 研究-氧化物切割阶段 (Nb12WO33,Nb14W3O44,Nb16W5O55).
- 揭示了阴离子乱,插入和电子结构的原理.
- 提升对电池电极设计的理解.
主要方法:
- 采用基于清单的方法.
- 使用第一原理密度函数理论计算.
主要成果:
- 主要占据特定的位置,影响当地结构.
- 插入遵循一个三步机制与异型晶格进化.
- 结构变化缓冲体积扩张,局部电子在化后变为金属.
结论:
- 在这些剪切阶段规范阴离子障碍和插入的确立原则.
- 与缓冲体积扩大相关的局部和远程结构演变.
- 证明结构和电子进化的结合有利于电池性能.
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