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Issue 11, 2013
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Single-crystal adsorption calorimetry and density functional theory of CO chemisorption on fcc Co{110}

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Abstract

Using single-crystal adsorption calorimetry (SCAC) and density functional theory (DFT), the interaction of carbon monoxide on fcc Co{110} is reported for the first time. The results indicate that adsorption is consistent with molecular chemisorption at all coverages. The initial heat of adsorption of 140 kJ mol−1 is found in the range of heat values calorimetrically measured on other ferromagnetic metal surfaces, such as nickel and iron. DFT adsorption energies are in good agreement with the experimental results, and comparison between SCAC and DFT for CO on other ferromagnetic surfaces is made. The calculated dissociation barrier of 2.03 eV implies that dissociation at 300 K is unlikely even at the lowest coverage. At high coverages during the adsorption–desorption steady state regime, a pre-exponential factor for CO desorption of 1.2 × 1017 s−1 is found, implying a localised molecular adsorbed state prior to desorption in contrast to what we found with Ni surfaces. This result highlights the importance of the choice of the pre-exponential factor in evaluating the activation energy for desorption.

Graphical abstract: Single-crystal adsorption calorimetry and density functional theory of CO chemisorption on fcc Co{110}

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Publication details

The article was received on 30 Oct 2012, accepted on 28 Jan 2013 and first published on 13 Feb 2013


Article type: Paper
DOI: 10.1039/C3CP43836H
Citation: Phys. Chem. Chem. Phys., 2013,15, 4059-4065
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    Single-crystal adsorption calorimetry and density functional theory of CO chemisorption on fcc Co{110}

    K. Liao, V. Fiorin, D. S. D. Gunn, S. J. Jenkins and D. A. King, Phys. Chem. Chem. Phys., 2013, 15, 4059
    DOI: 10.1039/C3CP43836H

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