A theoretical prediction of NP monolayer as a promising electrode material for Li-/Na-ion batteries

The performance of electrode materials is known as one of the most crucial determinations for ion batteries. Here, based on first-principles calculations, we report that a new two-dimensional (2-D) material namely NP monolayer, can be served as a potential electrode material for Li-/Na-ion batteries with high storage capacity and fast diffusion rate. Our results show that the maximum theoretical storage capacity of Li on the NP monolayer is 595.8 mA h g(-1), and that of Na reaches up to 1787.5 mA h g(-1). Especially for Na, this value is higher than the capacity of most known 2-D anode materials. Meanwhile, the Li/Na diffusion barrier (49 meV/184 meV) is quite small, which can enable fast diffusion rate. The open-circuit voltage (1.49-0.52 V for Li and 1.41-0.2 V for Na) of the NP monolayer is also quite low as an anode material. In addition, the NP monolayer possesses good kinetic and thermodynamic stability, as well as metallic conductivity during the adsorption. Consequently, the NP monolayer can be the potential candidate as the electrode material for Li-/Na-ion batteries.

Automated summary

Based on first-principles calculations, the NP monolayer demonstrates high storage capacity, fast diffusion rate, and good stability, making it a potential candidate as an electrode material for Li-/Na-ion batteries.