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Issue 24, 2013
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Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

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Abstract

The reactivity of sp2 carbon materials is studied using the adsorption and dissociation of O2 on graphene and graphene oxide as model systems. The reactions on the basal plane, zigzag and armchair edges of graphene and graphene oxide with different oxygen-containing groups are calculated using first principles calculations. Two Brønsted–Evans–Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp2 carbon materials.

Graphical abstract: Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

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Publication details

The article was received on 02 Apr 2013, accepted on 08 May 2013 and first published on 09 May 2013


Article type: Communication
DOI: 10.1039/C3CP51375K
Citation: Phys. Chem. Chem. Phys., 2013,15, 9498-9502
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    Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

    Z. Wang, B. Yang, Y. Wang, Y. Zhao, X.-M. Cao and P. Hu, Phys. Chem. Chem. Phys., 2013, 15, 9498
    DOI: 10.1039/C3CP51375K

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