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Integrated Experimental–Theoretical Approach To Determine Reliable Molecular Reaction Mechanisms on Transition-Metal Oxide Surfaces
- Source :
- ACS Applied Materials & Interfaces. 11:30460-30469
- Publication Year :
- 2019
- Publisher :
- American Chemical Society (ACS), 2019.
-
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.
- Subjects :
- Reaction mechanism
Materials science
Thermal desorption spectroscopy
Oxide
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
chemistry.chemical_compound
Transition metal
chemistry
Chemical physics
Desorption
Molecule
General Materials Science
Density functional theory
0210 nano-technology
Perovskite (structure)
Subjects
Details
- ISSN :
- 19448252 and 19448244
- Volume :
- 11
- Database :
- OpenAIRE
- Journal :
- ACS Applied Materials & Interfaces
- Accession number :
- edsair.doi.dedup.....d68a873a4a6f9550ceb2d21e5196051a
- Full Text :
- https://doi.org/10.1021/acsami.9b09700