Abstract
By combining experimental and theoretical approaches, we investigate the quantitative relationship between molecular desorption temperature and binding energy on d and f metal oxide surfaces. We demonstrate how temperature-programmed desorption can be used to quantitatively correlate the theoretical surface chemistry of metal oxides (via on-site Hubbard U correction) to gas surface interactions for catalytic reactions. For this purpose, both CO and NO oxidation mechanisms are studied in a step-by-step reaction process for perovskite and mullite-type oxides, respectively. Additionally, we show solutions for over-binding issues found in COx, NOx, SOx, and other covalently bonded molecules that must be considered during surface reaction modeling. This work shows the high reliability of using TPD and density functional theory in conjunction to create accurate surface chemistry information for a variety of correlated metal oxide materials.
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.
