Global optimization of extraframework ensembles in zeolites: structural analysis of extraframework aluminum species in MOR and MFI zeolites-Reference-Cited by-同舟云学术

Global optimization of extraframework ensembles in zeolites: structural analysis of extraframework aluminum species in MOR and MFI zeolites

Published:2022 Issue:44 Volume:24 Page:27047-27054
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Khramenkova Elena V.¹^ORCID,Venkatraman Harshini¹^ORCID,Soethout Victor¹^ORCID,Pidko Evgeny A.¹^ORCID

Affiliation:

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

Abstract

An expert bias-free operando computational modelling study of the structure and stability of extraframework aluminum species in the pores of mordenite and ZSM-5 zeolites is presented.

Funder

H2020 European Research Council

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/D2CP03603G

Reference50 articles.

1. Cu-ZSM-5 Zeolites for the Formation of Methanol from Methane and Oxygen: Probing the Active Sites and Spectator Species

2. The concept of active site in heterogeneous catalysis

3. Towards operando computational modeling in heterogeneous catalysis