Effect of Nitrogen Doping on the Migration of the Carbon Adatom and Monovacancy in Graphene

摘要: Nitrogen-doped graphene (N-graphene) has important implications in graphene-based devices and catalysts. Nitrogen incorporation into via postsynthetic treatment is likely to produce a non-negligible amount of defects bond disorders, the resulting nitrogen content usually dominated by graphitic N pyridinic N. To understand kinetic stability doped effect on self-healing monovacancy graphene, we have performed density functional theory calculations study adsorption migration an adsorbed C atom undoped N-doped with without (MV). The effects doping hydrogenation MV are also studied. Our results suggest that vicinity kinetically unstable, it could be transformed due when N-graphene through high-temperature annealing. presence adatom would easily repair vacancy ...