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

Molecules

Witold Piskorz¹  Gabriela Jajko¹  Stefan Witkowski¹  Paulina Indyka¹  Paweł Kozyra¹  Maciej Strzempek¹  Marcin Zając² 

[1] Faculty of Chemistry, Jagiellonian University, ul. Gronostajowa 2, 30-387 Kraków, Poland;National Synchrotron Radiation Centre SOLARIS, Jagiellonian University, ul. Czerwone Maki 98, 30-392 Kraków, Poland;

关键词: zeolites;    EXAFS;    DFT;    HR-TEM;    XRD;   

DOI  :  10.3390/molecules26123566

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown