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Issue 16, 2004
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Density functional theory study of the oxidation of CO by OH on Au(110) and Pt(111) surfaces

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Abstract

Results of a periodic density-functional theory study of the adsorption of carbon monoxide (CO), hydroxyl (OH), and carboxyhydroxyl (COOH) on Au(110) and Pt(111) surfaces are presented, including their binding energetics, binding geometry, and vibrational characteristics. The reaction pathway and activation barrier for COOH formation from CO and OH on both surfaces are also computed and compared. The relationship between our findings and previous experimental and theoretical results are discussed, particularly in connection with the striking CO electro-oxidation capability of (single-crystal) gold electrodes.

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Publication details

The article was received on 21 May 2004, accepted on 09 Jun 2004 and first published on 24 Jun 2004


Article type: Paper
DOI: 10.1039/B407669A
Citation: Phys. Chem. Chem. Phys., 2004,6, 4215-4221
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    Density functional theory study of the oxidation of CO by OH on Au(110) and Pt(111) surfaces

    T. E. Shubina, C. Hartnig and M. T. M. Koper, Phys. Chem. Chem. Phys., 2004, 6, 4215
    DOI: 10.1039/B407669A

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