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 1.01eV to 0.85eV. Therefore, it is speculated that one migration path of H on the N-doped graphene through the Pd atom.

中文翻译：

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氮掺杂石墨烯负载钯催化剂中氮的规律

使用第一性原理计算，研究了氮掺杂石墨烯负载的钯催化剂中氮的规律。我们的结果表明，掺杂的N增强了Pd的吸附和电荷，这可以导致更高的催化活性。同时，掺杂的N还可以增强H的吸附并使其更难在石墨烯上迁移。但是掺杂的N会传导H从Pd到石墨烯的溢出，将能垒从1.01eV降低到0.85eV。因此，推测H在N掺杂的石墨烯上通过Pd原子的一个迁移路径。