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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
