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Regioselectivity in hexagonal boron nitride co-doped graphene

Abstract

The active electron transfer (ET) sites on the graphene surface can be controlled by hexagonal boron nitride (h-BN) doping. We have used analytical Fukui functions based on density functional theory to locate the active ET sites on the h-BN doped graphene (h-BNG) surface. The h-BN doping will improves the active ET sites on the graphene surface and our results prove that on the h-BNG surface B and N atoms acts as oxidation and reduction centers respectively. The improved ET regioselectivity on the h-BNG surface is correlated to electronegativity of dopants and B-N, C-C and C-B/N bond lengths variations. Therefore, hexagonal boron nitride doping is helpful to tailor the ET active sites on the graphene surface.

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Publication details

The article was received on 23 Jul 2018, accepted on 09 Oct 2018 and first published on 10 Oct 2018


Article type: Paper
DOI: 10.1039/C8NJ03679A
Citation: New J. Chem., 2018, Accepted Manuscript
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    Regioselectivity in hexagonal boron nitride co-doped graphene

    G. K. Jayaprakash and R. Flores-Moreno, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ03679A

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