CO adsorption on metal-oxide surfaces doped with transition-metal adatoms

Using first principles density functional theory calculations, we have studied the adsorption of carbon monoxide (CO) on clean, Ag and Pd doped MgO(001), TiO2(110), and α‐Al2O3(0001) surfaces. Our results show that adsorption of CO on the clean surfaces is generally weak. Ag doping improves the adso...

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Bibliographic Details
Published in:Physica Status Solidi. B: Basic Solid State Physics 2012-05, Vol.249 (5), p.1046-1057
Main Authors: Blomqvist, Janne, Lehman, Lauri, Salo, Petri
Format: Article
Language:English
Subjects:
Adsorption
Carbon monoxide
Cleaning
CO adsorption
DFT
doped metal-oxide surfaces
first-principles calculations
Palladium
Silver
Surface chemistry
Titanium dioxide
Transition metals
transition-metal adatoms
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Summary:Using first principles density functional theory calculations, we have studied the adsorption of carbon monoxide (CO) on clean, Ag and Pd doped MgO(001), TiO2(110), and α‐Al2O3(0001) surfaces. Our results show that adsorption of CO on the clean surfaces is generally weak. Ag doping improves the adsorption only weakly, except on the TiO2 surface. The presence of Pd, however, significantly improves adsorption on all the surfaces studied. On the doped surfaces, the best adsorption sites are always the sites on top of the transition metal adatom, and the interaction range is 3–4 Å around an isolated adatom.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.201147334