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

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3566
Author(s):  
Gabriela Jajko ◽  
Paweł Kozyra ◽  
Maciej Strzempek ◽  
Paulina Indyka ◽  
Marcin Zając ◽  
...  
Keyword(s):  
Distribution Function ◽  
Fine Structure ◽  
Finite Difference ◽  
Finite Difference Method ◽  
Structural Studies ◽  
X Ray ◽  
Zeolite Structure ◽  
X Ray Absorption ◽  
Dft Modelling ◽  
Periodic Dft

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.

Structural Studies on New Co Polyamine Complexes by X-Ray Absorption Fine Structure Spectroscopy

1994 ◽  
Vol 33 (Part 1, No. 11) ◽  
pp. 6360-6367 ◽  
Author(s):  
Toshio Akai ◽  
Masami Okuda ◽  
Kaoru Horiuchi ◽  
Jun-ichi Matsuura ◽  
Yasuo Koike ◽  
...  
Keyword(s):  
Fine Structure ◽  
Structural Studies ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

Homogeneous asymmetric catalysis: structural studies of catalytic intermediates using extended x-ray absorption fine structure

1981 ◽  
Vol 103 (11) ◽  
pp. 3235-3237 ◽  
Author(s):  
B. Ray Stults ◽  
Robert Mark Friedman ◽  
Karl Koenig ◽  
William Knowles ◽  
Robert B. Greegor ◽  
...  
Keyword(s):  
Fine Structure ◽  
Asymmetric Catalysis ◽  
Structural Studies ◽  
X Ray ◽  
Absorption Fine ◽  
Catalytic Intermediates ◽  
X Ray Absorption

Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K-edges

2012 ◽  
Vol 20 (1) ◽  
pp. 110-115 ◽  
Author(s):  
Wei Xu ◽  
Lijuan Liu ◽  
Mingqi Cui ◽  
Lei Zheng ◽  
Yongfeng Hu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Finite Difference ◽  
Finite Difference Method ◽  
Absorption Spectroscopy ◽  
Difference Method ◽  
Large Set ◽  
Compact Structure ◽  
X Ray ◽  
The Finite Difference Method ◽  
X Ray Absorption

The cubic calcium sulfide (CaS) is a well known system and an attractive building block material for many luminescence technological applications. However, it is essential to achieve an accurate understanding of its electronic structure in order to engineer its band structure for optimized applications. Here a study of the electronic structure of CaS by means of X-ray absorption spectroscopy performed at both Ca and SK-edges, and calculations performed in the framework of the multiple-scattering theory and of the finite difference method are presented. At the CaK-edge the presence of an anomalousdstates feature is discussed while in the SK-edge spectrum the presence of a pre-edge shoulder owing to the hybridization among Cadstates and Spstates is pointed out. Although thel-projected density of states of CaS is in good agreement with previous first-principles calculations, the standard muffin-tin potential is inadequate to reproduce near-edge structures at both Ca and SK-edges in this system. Indeed, with its highly symmetric and less compact structure, CaS is characterized by a large set of collinear atomic configurations that pose severe constraints on the construction of the atomic potential. On the contrary, the finite-difference method with no muffin-tin approximation is more suitable for X-ray absorption calculations in this system.

Structural Studies of Keggin-Type Polyoxotungstates by Extended X-ray Absorption Fine Structure Spectroscopy

2007 ◽  
Vol 2007 (7) ◽  
pp. 1027-1038 ◽  
Author(s):  
M. Salete S. Balula ◽  
Isabel C. M. S. Santos ◽  
José A. F. Gamelas ◽  
Ana M. V. Cavaleiro ◽  
Norman Binsted ◽  
...  
Keyword(s):  
Fine Structure ◽  
Structural Studies ◽  
X Ray ◽  
Absorption Fine ◽  
Keggin Type ◽  
X Ray Absorption
Sign in / Sign up

Export Citation Format

Share Document