Substitutional doping of bore, aluminum, silicon, phosphor and nitrogen in graphene for fuel cell Density functional theory study

Doping constitutes a powerful route to tailor the electronic properties of graphene. A density functional theory (DFT) study was carried out to investigate the electronic structure properties of graphene and M doped graphene (M: single atom of bore, aluminum, silicon, phosphor, nitrogen). The catalytic effect of graphene, and M doped graphene in acidic environment was studied by using density functional theory (DFT). The simulations demonstrate that the oxygen reduction reaction (ORR) occurs only in nitrogen doped graphene. From this study, the ORR on nitrogen doped graphene is a four-electron transformation pathway. The nitrogen doped graphene can be a catalyst for the ORR cathode of fuel cells in acidic environment, and can be an excellent alternative for platinum.