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Article

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

1
Faculty of Chemistry, Jagiellonian University, ul. Gronostajowa 2, 30-387 Kraków, Poland
2
Małopolska Centre of Biotechnology, ul. Gronostajowa 7A, 30-387 Kraków, Poland
3
National Synchrotron Radiation Centre SOLARIS, Jagiellonian University, ul. Czerwone Maki 98, 30-392 Kraków, Poland
*
Author to whom correspondence should be addressed.
Academic Editors: Emilio Pardo and Athanassios Tsipis
Molecules 2021, 26(12), 3566; https://doi.org/10.3390/molecules26123566
Received: 15 April 2021 / Revised: 27 May 2021 / Accepted: 7 June 2021 / Published: 10 June 2021
(This article belongs to the Special Issue Zeolites and Mesoporous Materials: Properties and Applications)
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. View Full-Text
Keywords: zeolites; EXAFS; DFT; HR-TEM; XRD zeolites; EXAFS; DFT; HR-TEM; XRD
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MDPI and ACS Style

Jajko, G.; Kozyra, P.; Strzempek, M.; Indyka, P.; Zając, M.; Witkowski, S.; Piskorz, W. Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling. Molecules 2021, 26, 3566. https://doi.org/10.3390/molecules26123566

AMA Style

Jajko G, Kozyra P, Strzempek M, Indyka P, Zając M, Witkowski S, Piskorz W. Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling. Molecules. 2021; 26(12):3566. https://doi.org/10.3390/molecules26123566

Chicago/Turabian Style

Jajko, Gabriela; Kozyra, Paweł; Strzempek, Maciej; Indyka, Paulina; Zając, Marcin; Witkowski, Stefan; Piskorz, Witold. 2021. "Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling" Molecules 26, no. 12: 3566. https://doi.org/10.3390/molecules26123566

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