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We have performed a comparative study of the acid–base characteristics of the surfaces of anatase TiO2 and tetragonal ZrO2. To this end we performed DFT+U calculations on CO and CO2 probe molecules adsorbed both on terraces and steps of the two oxides. For titania, CO adsorption results in a moderate adsorption energy (about −0.3eV) and in a positive shift of the CO stretching frequency (about +40cm...
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