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 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.

Automated summary

The two-dimensional BP2 monolayer shows metallic characteristics and strong binding with Li and Na atoms, making it a promising cathode material for Li-ion and Na-ion batteries. The low energy barriers for Li and Na ions movement along the zigzag direction indicate excellent charge/discharge capability. The specific capacity and average electrode potential of BP2 monolayer suggest its potential for high-performance alkali-metal batteries.