Issue 13, 2006

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

Abstract

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

Article information

Article type
Paper
Submitted
26 Oct 2005
Accepted
01 Feb 2006
First published
17 Feb 2006

Phys. Chem. Chem. Phys., 2006,8, 1566-1574

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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