Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling

Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling

In this article, the results of computational structural studies on Al-containing zeolites, via periodic DFT + D modelling and FDM (Finite Difference Method) to solve the Schrödinger equation (FDMNES) for XAS simulations, corroborated by EXAFS (Extended X-ray Absorption Fine Structure) spectroscopy...

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Veröffentlicht in:Molecules (Basel, Switzerland) Switzerland), 2021-06, Vol.26 (12), p.3566
Hauptverfasser: Jajko, Gabriela, Kozyra, Paweł, Strzempek, Maciej, Indyka, Paulina, Zając, Marcin, Witkowski, Stefan, Piskorz, Witold
Format: Artikel
Sprache:eng
Schlagworte:
Computer applications
DFT
Distribution functions
EXAFS
Fine structure
Finite difference method
HR-TEM
Localization
Radial distribution
Radiation
Schrodinger equation
Spectroscopy
Spectrum analysis
Ultrastructure
X ray absorption
XRD
Zeolites
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Beschreibung
Zusammenfassung:In this article, the results of computational structural studies on Al-containing zeolites, via periodic DFT + D modelling and FDM (Finite Difference Method) to solve the Schrödinger equation (FDMNES) for XAS simulations, corroborated by EXAFS (Extended X-ray Absorption Fine Structure) spectroscopy and PXRD (powder X-ray diffractometry), are presented. The applicability of Radial Distribution Function (RDF) to screen out the postulated zeolite structure is also discussed. The structural conclusions are further verified by HR-TEM imaging.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules26123566