Abstract
The first principles study has been carried out to analyze the performance of the 2D graphene-Gallium Nitride (g-GaN) as interphase material at the magnesium electrode (g-GaN@Mg) for capturing the passivation species such as magnesium oxide (MgO), magnesium hydroxide (Mg(OH)2), and magnesium carbonate (MgCO3) in Rechargeable Magnesium (RMB) batteries. The current work shows that the calculated interphase binding energy (Eb) between the Mg and g-GaN layers are strong. Ab initio molecular dynamics (AIMD) simulation confirms the thermal stability of the g-GaN@Mg at 500 K. The excellent anodic properties of the g-GaN@Mg surface has been confirmed from adsorption energy and diffusivity of single Mg atom values, -2.64 eV and 10− 3 cm2/s respectively. Interaction of passivation species MgO, (Mg(OH)2) and (MgCO3) with g-GaN@Mg surface demonstrates a weakening of the Mg-O and Mg-C bond distance. The findings mentioned above suggest that the g-GaN@Mg surface is a potential protective layer against the passivation species for Mg batteries.