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Issue 7, 2010
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Adsorption and activation of O2 at Au chains on MgO/Mo thin films

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Abstract

We have investigated the adsorption of O2 on Aun clusters (n = 1–6) supported by an ultra thin (3ML)MgO(001) film on Mo metal via density functional theory calculations. On thin films, these small clusters have chain like structures and their electronic states resemble 1D quantum well states. The Au1–3 are charged by one electron whereas the larger Au4–6 get two electrons from the substrate. This is confirmed both by the symmetries of the HOMO and LUMO states of the clusters and the Bader charge analysis. In contrast to the O2 adsorption on gas-phase clusters, the adsorption energy of O2 molecule does not show pronounced oscillations as a function of cluster size. The O2 is activated (i.e. the O–O bond is elongated and the molecule is charged) in contact with all the cluster sizes. O2 activation and strong binding is also observed on bare MgO/Mo, whereas the molecule interacts only weakly with bulk MgO. The activation of O2 is mainly due to charge transferred from the support. The relevance of these results for catalytic activity of small thin-film-supported clusters is discussed.

Graphical abstract: Adsorption and activation of O2 at Au chains on MgO/Mo thin films

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Publication details

The article was received on 27 Aug 2009, accepted on 27 Nov 2009 and first published on 06 Jan 2010


Article type: Paper
DOI: 10.1039/B917723J
Citation: Phys. Chem. Chem. Phys., 2010,12, 1483-1492
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    Adsorption and activation of O2 at Au chains on MgO/Mo thin films

    P. Frondelius, H. Häkkinen and K. Honkala, Phys. Chem. Chem. Phys., 2010, 12, 1483
    DOI: 10.1039/B917723J

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