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Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

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Abstract

Using periodic density functional theory-based calculations, in the present study, we address the chemical bonding between aluminium clusters (Aln, n = 4–8 and 13) and monovacant defective graphene. The adsorption strength of the above-mentioned aluminium clusters is fivefold (∼3 to 5 eV) higher on defective graphene as compared to the earlier reported values on non-defective graphene and BN-doped graphene. The Bader charge analysis and different charge densities reveal that this adsorption is driven by significant charge transfer from the Al clusters to defective graphene. Thus, chemisorbed Al clusters demonstrate high activity towards dissociative adsorption of molecular hydrogen.

Graphical abstract: Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

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Publication details

The article was received on 10 Sep 2018, accepted on 25 Sep 2018 and first published on 26 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP05711G
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study

    D. Kumar, T. Govindaraja, S. Krishnamurty, S. Kaliaperumal and S. Pal, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C8CP05711G

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