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

TL;DR

This study uses DFT calculations to explore how boron doping and oxidation affect graphene's properties, enhancing its potential for sodium and aluminium storage in metal-ion batteries.

Contribution

It reveals how boron doping and oxidation modify graphene's reactivity and storage capacity, providing insights for defect engineering in electrochemical applications.

Findings

Boron doping increases graphene's reactivity towards hydrogen and oxygen.

Oxidation significantly alters sodium and aluminium interactions with graphene.

Boron doping and oxidation can quadruple sodium storage capacity.

Abstract

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.