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Issue 13, 2006
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Structure and activity of oxidized Pt(110) and α-PtO2

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We present a density functional theory study of the structure and reactivity of Pt(110) under high loads of atomic oxygen. Surface structures in which the oxygen adsorbs on PtO2-like stripes along the Pt ridges of the Pt(110) are found to be highly stable. The structures become further stabilized when Pt atoms are ejected from the Pt ridges since this allows for stress relief along the PtO2 stripes. Our results thus corroborate the Pt(110)-(12 × 2)-22O surface oxide structure proposed by Li et al. [Phys. Rev. Lett., 2004, 93, 146104]. We further considered the structure and stability of bulk α-PtO2 oxide surfaces. The (0001) and (10[1 with combining macron]0) facets are found to be the lowest energy facets. Finally, the reactivity of the surface oxide and the oxide surfaces in terms of CO oxidation was investigated. We find small energy barriers for the reaction at the Pt(110)-(12 × 2)-22O surface oxide and at the (10[1 with combining macron]0) facet of α-PtO2, but only large barriers over the α-PtO2(0001) surface.

Graphical abstract: Structure and activity of oxidized Pt(110) and α-PtO2

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Publication details

The article was received on 26 Oct 2005, accepted on 01 Feb 2006 and first published on 17 Feb 2006

Article type: Paper
DOI: 10.1039/B515166J
Phys. Chem. Chem. Phys., 2006,8, 1566-1574

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    Structure and activity of oxidized Pt(110) and α-PtO2

    T. M. Pedersen, W. Xue Li and B. Hammer, Phys. Chem. Chem. Phys., 2006, 8, 1566
    DOI: 10.1039/B515166J

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