Impact of Zeolite Framework Composition and Flexibility on Methanol-To-Olefins Selectivity: Confinement or Diffusion?
MTO
ab initio calculations
diffusion
reaction mechanism
structure-selectivity relationship
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
26 Oct 2020
26 Oct 2020
Historique:
received:
27
05
2020
revised:
18
06
2020
pubmed:
1
7
2020
medline:
1
7
2020
entrez:
30
6
2020
Statut:
ppublish
Résumé
The methanol-to-olefins reaction catalyzed by small-pore cage-based acid zeolites and zeotypes produces a mixture of short chain olefins, whose selectivity to ethene, propene and butene varies with the cavity architecture and with the framework composition. The product distribution of aluminosilicates and silicoaluminophosphates with the CHA and AEI structures (H-SSZ-13, H-SAPO-34, H-SSZ-39 and H-SAPO-18) has been experimentally determined, and the impact of acidity and framework flexibility on the stability of the key cationic intermediates involved in the mechanism and on the diffusion of the olefin products through the 8r windows of the catalysts has been evaluated by means of periodic DFT calculations and ab initio molecular dynamics simulations. The preferential stabilization by confinement of fully methylated hydrocarbon pool intermediates favoring the paring pathway is the main factor controlling the final olefin product distribution.
Identifiants
pubmed: 32597576
doi: 10.1002/anie.202007609
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
19708-19715Subventions
Organisme : H2020 European Research Council
ID : ERC-AdG-2014-671093 (SynCatMatch)
Organisme : Spanish Government, MINECO
ID : SEV-2016-0683
Organisme : Spanish Government, MINECO
ID : MAT2017-82288-C2-1-P
Organisme : Spanish Government, MINECO
ID : RTI2018-101033-B-I00
Organisme : Generalitat Valenciana
ID : AICO/2019/060
Informations de copyright
© 2020 Wiley-VCH GmbH.
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