Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries,The Journal of Physical Chemistry C

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Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-09-21 00:00:00 , DOI: 10.1021/acs.jpcc.7b07161
Ziyuan Zhao ₁ , Lulu Liu ₁ , Tong Yu ₁ , Guochun Yang ₁ , Aitor Bergara _{2,

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Affiliation

Black phosphorus, the result of white P under high pressure, has received much attention as a promising anode material for Li-ion batteries (LIBs). However, the final product of lithiation, P6₃/mmc Li₃P, is not satisfactory due to its poor conductivity. In this article we explore the high-pressure phase diagram of the Li–P system through first-principles swarm-intelligence structural search and present two hitherto unknown stable Li-rich compounds, Fm-3m Li₃P at 4.2 GPa and P6/mmm Li₅P at 10.3 GPa. Metallic Li₅P exhibits interesting structural features, including graphene-like Li layers and P-centered octadecahedrons, where P is 14-fold coordinated with Li. Interestingly, both compounds exhibit good dynamical and thermal stability properties at ambient pressure, and the theoretical capacity of P6/mmm Li₅P reaches 4326 mAhg^–1, the highest among the already known Li–P compounds. Additionally, their mechanical properties are also favorable for electrode materials. Our work represents a significant step toward the performance improvement of Li–P batteries and understanding Li–P compounds.

中文翻译：

高性能锂离子电池的压力诱导稳定Li ₅ P

黑磷是高压白磷的结果，作为锂离子电池（LIBs）的有希望的负极材料受到了广泛关注。但是，锂化的最终产物P 6 ₃ / mmc Li ₃ P由于导电性差而不能令人满意。在本文中，我们探索通过第一原理群的情报结构搜索和目前的两个迄今未知的稳定立富化合物中，栗-P系统的高压相图FM -3米立₃ p在为4.2GPa和P 6 /毫米Li ₅ P（10.3 GPa）。金属锂₅P具有有趣的结构特征，包括类似石墨烯的Li层和以P为中心的八面体，其中P是与Li配位的14倍。有趣的是，这两种化合物在环境压力下均表现出良好的动力学和热稳定性能，P 6 / mmm Li ₅ P的理论容量达到4326 mAhg ^–1，是已知的Li–P化合物中最高的。另外，它们的机械性能对于电极材料也是有利的。我们的工作代表了锂离子电池性能改善和理解锂磷化合物的重要一步。

更新日期：2017-09-21

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