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

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 molecule is significantly facilitated and the subsequently formed oxygen groups remain to be active for SO2 oxidation. On the contrary, 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 molecule is extraordinarily preferred.

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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, Accepted Manuscript

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

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

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