Ab initio study of the processes of nitrogen functionalisation in graphene

Abstract

Abstract Nitrogen functionalisation of graphene is studied with the help of ab initio electronic structure methods. Both static formation energies and energy barriers obtained from nudged elastic band calculations are considered. If carbon defects are present in the graphene structure, low energy barriers on the order of 0.5 eV were obtained to incorporate nitrogen atoms inside the sheet. For defect-free graphene, much larger barriers in the range of 3.70–4.38 eV were found, suggesting an external energy source is required to complete this type of incorporation.