Boron doped graphene as anode material for Mg ion battery: A DFT study

[Display omitted] •The adsorption of Mg metal atoms on B and N-doped graphene is discussed thoroughly.•Our study revealed B-doped graphene as a better adsorbent compared to N-doped graphene.•The optimum model of B-doped surface showed a specific capacity of 501 mAh/g.•The excellent electrical and ionic conductivity of the B-doped graphene and its compatibility with standard electrolytes makes it an efficient MIB anode. The bivalent nature of Mg offers the possibility of storing more charge per ion that could allow the building of batteries with higher energy density. Currently, the promised potential of Mg ion battery (MIB) is far to achieve owing to the lack of an appropriate electrolyte, since Mg metal used as anode in MIB is not compatible with common battery electrolytes. Carbon-based electrodes function well with conventional battery electrolytes, therefore, it’s proposed that B and N-doped graphene intercalated with Mg could be an efficient anode material for MIB. Density functional calculations have been carried out to study interaction of Mg with the doped graphene surface. Adsorption energy (Ead), magnesiation potential (VMg) and specific capacity (CC) of surface doped with varying dopant percentages were investigated. The calculations predicted B-doped surface as an efficient anode material for MIB. Moreover, it shows good electrical and ionic conductivity and high cycling stability.