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

ABSTRACT: 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.

SUBMITTER: Jajko G

PROVIDER: S-EPMC8230598 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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

Jajko Gabriela G Kozyra Paweł P Strzempek Maciej M Indyka Paulina P Zając Marcin M Witkowski Stefan S Piskorz Witold W

Molecules (Basel, Switzerland) 20210610 12

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 conclusi ...[more]

PMID: 34200976

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