  Graphene is thought to be a promising materials for many applications.
However, pristine graphene is not suitable for most electrochemical devices,
where defect engineering is crucial for its performance. We demonstrate how
boron doping of graphene can alter its reactivity, electrical conductivity and
potential application for sodium and aluminium storage, with the emphasis on
novel metal-ion batteries. Using DFT calculations, we investigate both the
influence of boron concentration and the oxidation of the material, on the
mentioned properties. It is demonstrated that the presence of boron in graphene
increases its reactivity towards atomic hydrogen and oxygen-containing species,
in other words, it makes B-doped graphene more prone to oxidation.
Additionally, the presence of these surface functional groups significantly
alters the type and strength of the interaction of Na and Al with the given
materials. Boron-doping and oxidation of graphene is found to increase Na
storage capacity of graphene by the factor of up to 4.

Materials Science;Chemical Physics;Computational Physics