title: Pt38cluster on OH- and COOH-functionalised graphene as a model for Pt/C-catalysts.
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.
authors.affiliation: Centre for Catalysis Research, Department of Chemical Engineering, Private Bag X3, Rondebosch 7701, South Africa. eric.vansteen@uct.ac.za.
authors.forename: M
authors.initials: M
authors.lastname: Matsutsu
authors.affiliation: Centre for Catalysis Research, Department of Chemical Engineering, Private Bag X3, Rondebosch 7701, South Africa. eric.vansteen@uct.ac.za and Sasol, Group Technology (Pty) Ltd., 1 Klasie Havenga Road, Sasolburg, 1947, South Africa.
authors.forename: M A
authors.initials: MA
authors.lastname: Petersen
authors.affiliation: Centre for Catalysis Research, Department of Chemical Engineering, Private Bag X3, Rondebosch 7701, South Africa. eric.vansteen@uct.ac.za.
authors.forename: E
authors.initials: E
authors.lastname: van Steen