A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries.

The DFT was employed to assess the ion-storage capability of an irida-graphene monolayer (IGM) in Mg-ion batteries (MIBs). The IGM had a mechanically stable structure. The IGM also exhibited great conductance based on the DOS calculations. The energy density of the IGM for MIBs was 3139.60 mWh g and its storage capacity was 1643.21 mAh g. Moreover, the Mg ions migrated easily across the IGM surface throughout cycle, as indicated by the increased rate of diffusion (1.58 x 10 cms) and the small energy barrier (0.068 eV). In addition, the obtained OCV for MIBs was 0.18 V, which was in line with the requirements for commercial designing. The current theoretical study demonstrated the possibility of using the IGM as an electrode in future MIBs.