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CO adsorption on metal‐oxide surfaces doped with transition‐metal adatoms
Author(s) -
Blomqvist Janne,
Lehman Lauri,
Salo Petri
Publication year - 2012
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201147334
Subject(s) - adsorption , transition metal , doping , carbon monoxide , density functional theory , metal , oxide , materials science , inorganic chemistry , range (aeronautics) , chemistry , chemical physics , computational chemistry , catalysis , organic chemistry , metallurgy , composite material , optoelectronics
Using first principles density functional theory calculations, we have studied the adsorption of carbon monoxide (CO) on clean, Ag and Pd doped MgO(001), TiO 2 (110), and α ‐Al 2 O 3 (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 TiO 2 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.