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Structure and activity of oxidized Pt(110) and alpha-PtO2
Thorbjørn M Pedersen1, Wei Xue Li, Bjørk Hammer
1Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and Astronomy, University of Aarhus, DK-8000, Aarhus C, Denmark.
Density functional theory reveals stable Pt(110) surface oxide structures with ejected Pt atoms, corroborating existing models. These oxides, particularly alpha-PtO2(1010), show promising low barriers for carbon monoxide oxidation.
Area of Science:
- Surface science
- Materials science
- Computational chemistry
Background:
- Platinum (Pt) surfaces are crucial catalysts.
- Understanding surface oxides is key to catalytic processes.
- Pt(110) exhibits complex behavior under oxidation.
Purpose of the Study:
- Investigate the structure and stability of Pt(110) with high atomic oxygen loads.
- Determine the most stable surface oxide configurations.
- Evaluate the reactivity of these oxides for carbon monoxide (CO) oxidation.
Main Methods:
- Density functional theory (DFT) calculations.
- Analysis of surface and bulk oxide structures.
- Calculation of reaction energy barriers for CO oxidation.
Main Results:
- Highly stable Pt(110) surface oxide structures with PtO2-like stripes were identified.
- Ejection of Pt atoms from ridges further stabilizes these oxide structures.
- The alpha-PtO2(0001) and (1010) facets are the most stable bulk oxide surfaces.
- Low energy barriers for CO oxidation were found on the Pt(110)-(12x2)-22O surface oxide and alpha-PtO2(1010) facet.
- High energy barriers for CO oxidation were observed on the alpha-PtO2(0001) surface.
Conclusions:
- The Pt(110)-(12x2)-22O surface oxide structure is stable and supported by DFT.
- Ejected Pt atoms play a role in stabilizing surface oxides.
- The alpha-PtO2(1010) facet is a promising catalytic surface for CO oxidation.
- Catalytic activity for CO oxidation varies significantly with oxide surface structure.
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