The feasibility of BeP2 monolayer as an anode material for Mg-ion batteries: A density functional theory study

[Display omitted] •Investigating Mg storage mechanism and properties of BeP2 was calculated.•Mg has low diffusion barrier and high capacity on BeP2 surface.•The interface electronic behavior of BeP2 enhance the adsorption of Mg. Nowadays, as a practical approach to enhancing energy density of a metal ion battery, discovering efficient electrode materials is the foremost option. At the beginning and end of metal adsorption, BeP2 is inherently metallic and delivers favorable electrical conductivity. According to first-principles computations, BeP2 can be considered potentially suitable electrode materials for Mg-ion battery. Notably, fully magnesium phase Mg2BeP2 for BeP2 offers a great theoretical capacity (578.35 mAh g−1) accompanied by single layer of Mg ions, which outperforms numerous formerly reported two-dimensional options. In the interim, it has been discovered that diffusion barrier and open-circuit voltage of BeP2, subsequent to complete adsorption of metal ions, exhibited an unexpectedly diminished value of 0.21 V. Contemporary research findings can facilitate discovery of innovative electrode materials of BeP2 classification catering to needs of metal ion batteries. It can be concluded that BeP2-based composites are promising anchor materials for advanced Mg-ion batteries.