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...

Full description

Saved in:
Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2021-06, Vol.26 (12), p.3566
Main Authors: Jajko, Gabriela, Kozyra, Paweł, Strzempek, Maciej, Indyka, Paulina, Zając, Marcin, Witkowski, Stefan, Piskorz, Witold
Format: Article
Language:English
Subjects:
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
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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