A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

• Published in: Surface science Vol. 652; pp. 163 - 171
• Main Authors: Chen, Hsin-Yi Tiffany, Tosoni, Sergio, Pacchioni, Gianfranco
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.10.2016
• Subjects: Acid–base properties; CO and CO2 adsorption; Density functional theory; Oxide surfaces; Vibrational frequencies; CO and CO2 adsorption; Density functional theory; Vibrational frequencies; Acid–base properties; Oxide surfaces

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 moderat...