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 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.