Metallic two-dimensional BP2: a high-performance electrode material for Li- and Na-ion batteries

Searching for high-performance electrode materials is an important topic in rechargeable batteries. Using first-principles calculations, we systematically explore the potential application of a two-dimensional BP2 monolayer as a cathode material for Li-ion and Na-ion batteries. The pristine BP2 mono...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-02, Vol.23 (7), p.4386-4393
Main Authors: Xiao-Juan, Ye, Xu, Jie, Yan-Dong, Guo, Chun-Sheng, Liu
Format: Article
Language:English
Subjects:
Batteries
Cathodes
Diffusion barriers
Electrode materials
Electrodes
First principles
Lithium
Lithium ions
Monolayers
Rechargeable batteries
Sodium diffusion
Sodium-ion batteries
Structural stability
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Summary:Searching for high-performance electrode materials is an important topic in rechargeable batteries. Using first-principles calculations, we systematically explore the potential application of a two-dimensional BP2 monolayer as a cathode material for Li-ion and Na-ion batteries. The pristine BP2 monolayer exhibits metallic characteristics, which facilitate the transportation of electrons. The Li and Na atoms bind strongly to the BP2 monolayer, indicating a good structural stability. Furthermore, the geometrical structure of BP2 is well maintained during the adsorption process. The Li and Na ions prefer to move along the zigzag direction with relatively low energy barriers. Especially, the ultralow Na diffusion barrier (0.03 eV) implies that monolayer BP2 has an excellent charge/discharge capability. The specific capacity and average electrode potential of Li (Na) are 619.45 (279.93) mA h g−1 and 2.89 (2.49) V, respectively. These results reveal that the BP2 monolayer is an appealing cathode material for alkali-metal batteries.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp00187b