Arsenene monolayer as an outstanding anode material for (Li/Na/Mg)-ion batteries: density functional theory.

Arsenene, a single-layer arsenic nanosheet with a honeycomb structure, has recently attracted increasing attention due to its numerous exceptional properties. In this study, density functional theory (DFT) calculations were employed to investigate and compare the interactions of Li, Na and Mg ions with the Arsenene monolayer for the purpose of using it as an anode in lithium, sodium, and magnesium ion rechargeable batteries. The results indicated that the Li, Na and Mg adatoms preferentially adsorbed on the valley sites, with negative adsorption energies of -2.