STEM HAADF Image Simulation of the Orthorhombic M1 Phase in the Mo-V-Nb-Te-O Propane Oxidation Catalyst
A full frozen phonon multislice simulation of high angle annular dark field scanning transmission electron microscopy (HAADF STEM) images from the M1 phase of the Mo-V-Nb-Te-O propane oxidation catalyst has been performed by using the latest structural model obtained using the Rietveld method. Simulated contrast results are compared with experimental HAADF images. Good agreement is observed at ring sites, however significant thickness dependence is noticed at the linking sites. The remaining discrepancies between the model based on Rietveld refinement and image simulations indicate that the sampling of a small volume element in HAADF STEM and averaging elemental contributions of a disordered site in a crystal slab by using the virtual crystal approximation might be problematic, especially if there is preferential Mo/V ordering near the (001) surface.
- Research Organization:
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Sponsoring Organization:
- USDOE SC OFFICE OF SCIENCE (SC)
- DOE Contract Number:
- DE-AC02-98CH10886
- OSTI ID:
- 1042275
- Report Number(s):
- BNL-97953-2012-JA; TRN: US201212%%686
- Journal Information:
- ChemCatChem, Vol. 3, Issue 6; ISSN 1867-3880
- Country of Publication:
- United States
- Language:
- English
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