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Issue 36, 2016
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Pt38 cluster on OH- and COOH-functionalised graphene as a model for Pt/C-catalysts

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Abstract

The binding of a Pt38-cluster on pristine graphene, mono-vacancy graphene, OH- and COOH-functionalised graphene has been investigated using DFT-calculations. Graphene containing a mono-vacancy site or OH and COOH functional groups on graphene anchor the Pt38-cluster more strongly than pristine graphene. The most favoured adsorption geometry for the cluster depends on the number of Pt–C bonds generated and the required distortion of the interacting facet. Adsorption of the cluster is associated with charge transfer between (functionalised) graphene and the Pt38-cluster, a localised charge re-distribution within the cluster and shift in the d-band centre. The modified electronic properties of the supported Pt38-cluster would imply a change in the reactivity of these supported Pt38-clusters towards adsorbates depending on the type of defect present in the support.

Graphical abstract: Pt38 cluster on OH- and COOH-functionalised graphene as a model for Pt/C-catalysts

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Publication details

The article was received on 13 Jun 2016, accepted on 24 Aug 2016 and first published on 25 Aug 2016


Article type: Paper
DOI: 10.1039/C6CP04111F
Citation: Phys. Chem. Chem. Phys., 2016,18, 25693-25704
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    Pt38 cluster on OH- and COOH-functionalised graphene as a model for Pt/C-catalysts

    M. Matsutsu, M. A. Petersen and E. van Steen, Phys. Chem. Chem. Phys., 2016, 18, 25693
    DOI: 10.1039/C6CP04111F

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