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Issue 10, 2019
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Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalysts

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Abstract

Graphitic N (GrN) doping is an effective way to promote the catalytic oxidation activities of pristine graphene, but a low doping density still limits its practical use. Based on DFT calculations, a double graphitic N (GrN) doping method is proposed. When the two GrN atoms are located at two different but nearby hexatomic rings, the dissociation of O2 molecules is significantly facilitated and the subsequently formed oxygen groups remain active for SO2 oxidation. In contrast, if the two GrN atoms are located at the same hexatomic rings of graphene, sluggish carbonyl groups will be formed in spite of the dissociation of O2 molecules being extraordinarily preferred.

Graphical abstract: Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalysts

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Publication details

The article was received on 28 Nov 2018, accepted on 08 Feb 2019 and first published on 08 Feb 2019


Article type: Paper
DOI: 10.1039/C8CP07317A
Citation: Phys. Chem. Chem. Phys., 2019,21, 5481-5488

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    Double graphitic-N doping for enhanced catalytic oxidation activity of carbocatalysts

    M. Hou, X. Zhang, S. Yuan and W. Cen, Phys. Chem. Chem. Phys., 2019, 21, 5481
    DOI: 10.1039/C8CP07317A

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