BP-biphenylene monolayers: A promising anode material for high-performance magnesium-ion batteries

The possibility of using a boron phosphide biphenylene monolayer (b-BPML) for Mg2+-ion batteries was evaluated by undertaking first-principles DFT computations. The diffusion energy barrier (Ebar) of Mg2+-ion onto the surface of the b-BPML, the storage capacity and the adhesion energy (Ead) of the b-BPML with adhered Mg adatoms were the factors that were taken into account. The findings of the current study demonstrated that the b-BPML exhibited considerably greater Mg2+-ion storage capability at 395 mAh/g in comparison with the standard graphite anode and other carbon materials. Moreover, the Ebar value for Mg2+-ion was determined to be 0.31eV for the b-BPML. The anode material, the b-BPML, demonstrated promising potential for Mg2+-ion batteries as its computed open-circuit voltage value lies within the suitable ranges of 0.12–0.85 V. These findings emphasized the suitability of the b-BPML as one of the anode materials for Mg2+-ion batteries.