Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Ewa Broclawik; Paweł Kozyra; Mariusz Mitoraj; Mariusz Radoń; Paweł Rejmak

doi:10.3390/molecules26061511

Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling

Molecules. 2021 Mar 10;26(6):1511. doi: 10.3390/molecules26061511.

Authors

Ewa Broclawik¹, Paweł Kozyra², Mariusz Mitoraj², Mariusz Radoń², Paweł Rejmak³

Affiliations

¹ Jerzy Haber Institute of Catalysis PAS, Niezapominajek 8, 30-239 Krakow, Poland.
² Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland.
³ Laboratory of X-ray and Electron Microscopy Research, Institute of Physics Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, Poland.

Abstract

This review puts the development of molecular modeling methods in the context of their applications to zeolitic active sites. We attempt to highlight the utmost necessity of close cooperation between theory and experiment, resulting both in advances in computational methods and in progress in experimental techniques.

Keywords: Brønsted and Lewis acid sites; DFT; electron density distribution; molecular modeling; multiple bond activation; transition metal sites; wave function methods; zeolite.

Publication types

Review