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

Janne Blomqvist, Lauri Lehman, Petri Salo

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11 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)1046-1057
Number of pages12
JournalPhysica Status Solidi B: Basic Solid State Physics
Issue number5
Publication statusPublished - 2012
Externally publishedYes


  • CO adsorption
  • DFT
  • Doped metal-oxide surfaces
  • First-principles calculations
  • Transition-metal adatoms


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