Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn<sup>2+</sup>-modified zeolite BEA-Reference-Cited by-同舟云学术

Property–activity relations of multifunctional reactive ensembles in cation-exchanged zeolites: a case study of methane activation on Zn²⁺-modified zeolite BEA

Published:2022 Issue:11 Volume:24 Page:6492-6504
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kolganov Alexander A.¹^ORCID,Gabrienko Anton A.¹^ORCID,Chernyshov Ivan Yu.²^ORCID,Stepanov Alexander G.¹^ORCID,Pidko Evgeny A.³⁴^ORCID

Affiliation:

1. Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, Prospekt Akademika Lavrentieva 5, Novosibirsk 630090, Russia

2. TheoMAT Group, ChemBio Cluster, ITMO University, Lomonosova Street 9, Saint Petersburg, 191002, Russia

3. Inorganic Systems Engineering group, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology, Van der Maasweg 9, Delft 2629 HZ, The Netherlands

4. TsyfroCatLab Group, University of Tyumen, Volodarskogo St. 6, Tyumen 625003, Russia

Abstract

Periodic DFT calculations highlight the importance of an ensemble representation of the extra-framework active sites in metal-containing zeolites. Their reactivity is controlled by the interplay of the Lewis acidity of the cation, local basicity and the geometry of the zeolite matrix.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05854A

Reference100 articles.

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2. The Nature and Catalytic Function of Cation Sites in Zeolites: a Computational Perspective

3. Room-Temperature Activation of Methane and Direct Formations of Acetic Acid and Methanol on Zn-ZSM-5 Zeolite: A Mechanistic DFT Study

4. Frustrated Lewis Pairs: From Concept to Catalysis

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