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• W2966712061 startingPage "30460" @default.
• W2966712061 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." @default.
• W2966712061 created "2019-08-13" @default.
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• W2966712061 date "2019-07-29" @default.
• W2966712061 modified "2023-09-30" @default.
• W2966712061 title "Integrated Experimental–Theoretical Approach To Determine Reliable Molecular Reaction Mechanisms on Transition-Metal Oxide Surfaces" @default.
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• W2966712061 doi "https://doi.org/10.1021/acsami.9b09700" @default.
• W2966712061 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31353881" @default.
• W2966712061 hasPublicationYear "2019" @default.
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