Ab Initio Study of the Mechanisms of Nitrogen Functionalization of Graphene*

Our research aims to better understand the process of nitrogen functionalization of graphene, at the atomic level. We conducted electronic structure calculations, in the Density Functional Theory framework, to study the dynamics of different incorporation mechanisms of nitrogen atoms. We used the Nudged Elastic Band module, available in the BigDFT ab initio code, to calculate reaction pathways and energy barriers for a diverse set of migration and incorporation reactions, with or without the presence of native defects in the graphene sheet. By analyzing these results, we can predict which processes and functionalization configurations are more likely to be obtained in particular conditions.