中国物理B ›› 2023, Vol. 32 ›› Issue (6): 67102-067102.doi: 10.1088/1674-1056/acc5e0

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Two-dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery

Xiaoyun Wang(王晓允)1, Tao Jing(荆涛)2,†, and Dongmei Liang(梁冬梅)2   

  1. 1 College of Electrical and Mechanical Engineering, Xuchang University, Xuchang 461000, China;
    2 College of Science, Kaili University, Kaili 556011, China
  • 收稿日期:2023-01-09 修回日期:2023-03-19 接受日期:2023-03-21 出版日期:2023-05-17 发布日期:2023-05-30
  • 通讯作者: Tao Jing E-mail:jingt87@sina.com
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11964006), the Science and Technology Foundation of Kaili University (Grant No. 2022ZD06), and the Specialized Research Fund for the Doctoral Program of Kaili University (Grant Nos. BS201601 and BS201702).

Two-dimensional CrP2 with high specific capacity and fast charge rate for lithium-ion battery

Xiaoyun Wang(王晓允)1, Tao Jing(荆涛)2,†, and Dongmei Liang(梁冬梅)2   

  1. 1 College of Electrical and Mechanical Engineering, Xuchang University, Xuchang 461000, China;
    2 College of Science, Kaili University, Kaili 556011, China
  • Received:2023-01-09 Revised:2023-03-19 Accepted:2023-03-21 Online:2023-05-17 Published:2023-05-30
  • Contact: Tao Jing E-mail:jingt87@sina.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11964006), the Science and Technology Foundation of Kaili University (Grant No. 2022ZD06), and the Specialized Research Fund for the Doctoral Program of Kaili University (Grant Nos. BS201601 and BS201702).

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摘要： The electrode material is regarded as one of the key factors that determine the performance of lithium-ion batteries (LIBs). However, it is still a challenge to search for an anode material with large capacity, low diffusion barrier, and good stability. In the present work, two new CrP$_{2}$ monolayers ($Pmmn$-CrP$_{2}$ and $Pmma$-CrP$_{2})$ are predicted by means of first principles swarm structure search. Our study shows that both the two CrP$_{2}$ monolayers have high dynamical and thermal stability, as well as excellent electron conductivity. Additionally, $Pmmn$-CrP$_{2}$ exhibits a remarkably high storage capacity of 705 mA$\cdot$h$\cdot$g$^{-1}$ for Li, meanwhile the diffusion energy barrier of Li on the surface of this monolayer is 0.21 eV, ensuring it as a high-performance anode material for LIBs. We hope that our study will inspire researchers to search for new-type two-dimensional (2D) transition metal phosphides for the electrode materials of LIBs.

关键词: lithium-ion battery, electronic structure, first principles

Abstract: The electrode material is regarded as one of the key factors that determine the performance of lithium-ion batteries (LIBs). However, it is still a challenge to search for an anode material with large capacity, low diffusion barrier, and good stability. In the present work, two new CrP$_{2}$ monolayers ($Pmmn$-CrP$_{2}$ and $Pmma$-CrP$_{2})$ are predicted by means of first principles swarm structure search. Our study shows that both the two CrP$_{2}$ monolayers have high dynamical and thermal stability, as well as excellent electron conductivity. Additionally, $Pmmn$-CrP$_{2}$ exhibits a remarkably high storage capacity of 705 mA$\cdot$h$\cdot$g$^{-1}$ for Li, meanwhile the diffusion energy barrier of Li on the surface of this monolayer is 0.21 eV, ensuring it as a high-performance anode material for LIBs. We hope that our study will inspire researchers to search for new-type two-dimensional (2D) transition metal phosphides for the electrode materials of LIBs.

Key words: lithium-ion battery, electronic structure, first principles

中图分类号:  (Electron density of states and band structure of crystalline solids)

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