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A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto and de Leeuw, Nora H. 2016. A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets. Journal of Solid State Chemistry 237 , pp. 192-203. 10.1016/j.jssc.2016.02.006

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Abstract

The layered MFI zeolite allows a straightforward hierarchization of the pore system which accelerates mass transfer and increases its lifetime as a catalyst. Here, we present a theoretical study of the structural features of the pure-silica and aluminium-substituted MFI nanosheets. We have analysed the effects of aluminium substitution on the vibrational properties of silanols as well as the features of protons as counter-ions. The formation of the two-dimensional system did not lead to appreciable distortions within the framework. Moreover, the effects on the structure due to the aluminium dopants were the same in both the bulk and the slab. The principal differences were related to the silanol groups that form hydrogen-bonds with neighbouring aluminium-substituted silanols, whereas intra-framework hydrogen-bonds increase the stability of aluminium-substituted silanols toward dehydration. Thus, we have complemented previous experimental and theoretical studies, showing the lamellar MFI zeolite to be a very stable material of high crystallinity regardless of its very thin structure.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Advanced Research Computing @ Cardiff (ARCCA)
Subjects: Q Science > QD Chemistry
Publisher: Elsevier
ISSN: 0022-4596
Funders: EPSRC
Date of First Compliant Deposit: 30 March 2016
Date of Acceptance: 3 February 2016
Last Modified: 18 Oct 2019 02:59
URI: http://orca-mwe.cf.ac.uk/id/eprint/87719

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