3 years ago

Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries

Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries
Aitor Bergara, Tong Yu, Ziyuan Zhao, Lulu Liu, Guochun Yang
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b07161

DOI: 10.1021/acs.jpcc.7b07161

You might also like
Never Miss Important Research

Researcher is an app designed by academics, for academics. Create a personalised feed in two minutes.
Choose from over 15,000 academics journals covering ten research areas then let Researcher deliver you papers tailored to your interests each day.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.