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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
