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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Autores principales: Jajko, Gabriela, Kozyra, Paweł, Strzempek, Maciej, Indyka, Paulina, Zając, Marcin, Witkowski, Stefan, Piskorz, Witold
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8230598/
https://www.ncbi.nlm.nih.gov/pubmed/34200976
http://dx.doi.org/10.3390/molecules26123566
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author Jajko, Gabriela
Kozyra, Paweł
Strzempek, Maciej
Indyka, Paulina
Zając, Marcin
Witkowski, Stefan
Piskorz, Witold
author_facet Jajko, Gabriela
Kozyra, Paweł
Strzempek, Maciej
Indyka, Paulina
Zając, Marcin
Witkowski, Stefan
Piskorz, Witold
author_sort Jajko, Gabriela
collection PubMed
description 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.
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spelling pubmed-82305982021-06-26 Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling Jajko, Gabriela Kozyra, Paweł Strzempek, Maciej Indyka, Paulina Zając, Marcin Witkowski, Stefan Piskorz, Witold Molecules Article 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. MDPI 2021-06-10 /pmc/articles/PMC8230598/ /pubmed/34200976 http://dx.doi.org/10.3390/molecules26123566 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Jajko, Gabriela
Kozyra, Paweł
Strzempek, Maciej
Indyka, Paulina
Zając, Marcin
Witkowski, Stefan
Piskorz, Witold
Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
title Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
title_full Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
title_fullStr Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
title_full_unstemmed Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
title_short Structural Studies of Aluminated form of Zeolites—EXAFS and XRD Experiment, STEM Micrography, and DFT Modelling
title_sort structural studies of aluminated form of zeolites—exafs and xrd experiment, stem micrography, and dft modelling
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8230598/
https://www.ncbi.nlm.nih.gov/pubmed/34200976
http://dx.doi.org/10.3390/molecules26123566
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