Abstract
The influence of polarization on the probe reaction CO oxidation is studied thanks to DFT calculations. Following recent experimental results and common behaviors on metal oxides, a Mars–Van Krevelen mechanism is adopted. The adsorption of CO is thus firstly studied, illustrating both the role of polarization and the one of termination. While Pup TiO2 termination presents the most favorable interaction with CO, allowing a spontaneous oxidation in CO2, an activation barrier has to be overcome on Pdown domain. Given the ability of BaTiO3 for CO oxidation, desorption of CO2 appears as the rate determining step on both terminations, but again polarization can be used to go over this issue. Finally, recovery of BaTiO3 slab through O2 dissociation also behaves diversely depending on the termination and on the polarization. Through this study we thus demonstrated the key role of polarization to improve CO oxidation.
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