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Issue 21, 2013
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Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study

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Abstract

First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H2 dissociative adsorption. The low barrier is competitive with many widely used metal or metal oxide catalysts. This suggests that suitably functionalized graphene architectures are promising metal-free alternatives for low-cost catalytic processes.

Graphical abstract: Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study

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Publication details

The article was received on 13 Feb 2013, accepted on 12 Apr 2013 and first published on 12 Apr 2013


Article type: Communication
DOI: 10.1039/C3CP50654A
Citation: Phys. Chem. Chem. Phys., 2013,15, 8054-8057
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    Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study

    T. Liao, C. Sun, Z. Sun, A. Du and S. Smith, Phys. Chem. Chem. Phys., 2013, 15, 8054
    DOI: 10.1039/C3CP50654A

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