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

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

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 experi...

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Main Authors: Ewa Broclawik, Paweł Kozyra, Mariusz Mitoraj, Mariusz Radoń, Paweł Rejmak
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Molecules
Subjects:
molecular modeling
zeolite
transition metal sites
Brønsted and Lewis acid sites
multiple bond activation
DFT
Online Access:https://www.mdpi.com/1420-3049/26/6/1511
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spelling doaj-3867807359cc42359b0905170b74fa8b2021-03-11T00:03:30ZengMDPI AGMolecules1420-30492021-03-01261511151110.3390/molecules26061511Zeolites at the Molecular Level: What Can Be Learned from Molecular ModelingEwa Broclawik0Paweł Kozyra1Mariusz Mitoraj2Mariusz Radoń3Paweł Rejmak4Jerzy Haber Institute of Catalysis PAS, Niezapominajek 8, 30-239 Krakow, PolandFaculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, PolandFaculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, PolandFaculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, PolandLaboratory of X-Ray and Electron Microscopy Research, Institute of Physics Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw, PolandThis 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.https://www.mdpi.com/1420-3049/26/6/1511molecular modelingzeolitetransition metal sitesBrønsted and Lewis acid sitesmultiple bond activationDFT
collection DOAJ
language English
format Article
sources DOAJ
author Ewa Broclawik
Paweł Kozyra
Mariusz Mitoraj
Mariusz Radoń
Paweł Rejmak
spellingShingle Ewa Broclawik
Paweł Kozyra
Mariusz Mitoraj
Mariusz Radoń
Paweł Rejmak
Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling
Molecules
molecular modeling
zeolite
transition metal sites
Brønsted and Lewis acid sites
multiple bond activation
DFT
author_facet Ewa Broclawik
Paweł Kozyra
Mariusz Mitoraj
Mariusz Radoń
Paweł Rejmak
author_sort Ewa Broclawik
title Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling
title_short Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling
title_full Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling
title_fullStr Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling
title_full_unstemmed Zeolites at the Molecular Level: What Can Be Learned from Molecular Modeling
title_sort zeolites at the molecular level: what can be learned from molecular modeling
publisher MDPI AG
series Molecules
issn 1420-3049
publishDate 2021-03-01
description 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.
topic molecular modeling
zeolite
transition metal sites
Brønsted and Lewis acid sites
multiple bond activation
DFT
url https://www.mdpi.com/1420-3049/26/6/1511
work_keys_str_mv AT ewabroclawik zeolitesatthemolecularlevelwhatcanbelearnedfrommolecularmodeling
AT pawełkozyra zeolitesatthemolecularlevelwhatcanbelearnedfrommolecularmodeling
AT mariuszmitoraj zeolitesatthemolecularlevelwhatcanbelearnedfrommolecularmodeling
AT mariuszradon zeolitesatthemolecularlevelwhatcanbelearnedfrommolecularmodeling
AT pawełrejmak zeolitesatthemolecularlevelwhatcanbelearnedfrommolecularmodeling
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