The rule of N in N-doped graphene supported Pd catalyst

Abstract Using first-principles calculations, the rule of N in N-doped graphene supported Pd catalyst was investigated. Our results show that the doped N enhanced the adsorption and charge of Pd, which can lead to higher catalytic activity. Meanwhile, the doped N can also enhance the adsorption of H and make it more difficult to migrate on graphene. But the doped N is conductive to overflow of H from the Pd to graphene, the energy barrier is reduced from 1.01 eV to 0.85 eV. Therefore, it is speculated that one migration path of H on the N-doped graphene through the Pd atom.