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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 howboron doping of graphene can alter its reactivity, electrical conductivity andpotential application for sodium and aluminium storage, with the emphasis onnovel metal-ion batteries. Using DFT calculations, we investigate both theinfluence of boron concentration and the oxidation of the material, on thementioned properties. It is demonstrated that the presence of boron in grapheneincreases 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 significantlyalters the type and strength of the interaction of Na and Al with the givenmaterials. Boron-doping and oxidation of graphene is found to increase Nastorage capacity of graphene by the factor of up to 4.

Boron-doped graphene -- DFT study of the role of dopant concentration and oxidation on sodium and aluminium storage applications