Effects of N-doping concentration on graphene structures and properties

By means of density functional theory, N-doping concentration effects on graphene and alone Pt atom adsorption on N-doping graphene with various N-doping concentrations have been investigated. We found that N dopant atoms tended to be distributed in para positions and alone Pt atom was always adsorbed in the upside of C–C bridge site around the N dopant atoms. Furthermore, we inferred that N-doped graphene with dosage concentration higher than 8/32 would be hard to be prepared. In addition, the enhancement of Pt 6s and C 2p orbital bonding interaction improved the ability of Pt atom adsorption on N-doped graphene.