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Issue 22, 2017
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Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks

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Abstract

The database of prospective zeolites (http://www.hypotheticalzeolites.net) has been screened in search of feasible zeolites with the condition of having at least one strong Brønsted site. Several criteria of zeolite feasibility have been tested using energetic and structural concepts, allowing a fast elimination of unsuitable candidates. Based on improved definitions to count and enumerate rings in zeolites, Brønsted acidity has been assessed in a fast albeit inaccurate way, by calculating a structural descriptor related to ammonia desorption energy. In each zeolite, the value of this descriptor was calculated for all the possible centres where a Brønsted acid site can be located. Ranking each zeolite through the value of the strongest candidate acid site allowed obtaining a selection of potentially strong acid zeolites. With further selection criteria, a final short list of 12 structures was obtained, where accurate calculations using periodic DFT indicate that 6 of them must contain a Brønsted site of very strong acidity.

Graphical abstract: Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks

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Publication details

The article was received on 20 Mar 2017, accepted on 03 May 2017 and first published on 10 May 2017


Article type: Paper
DOI: 10.1039/C7CP01778B
Citation: Phys. Chem. Chem. Phys., 2017,19, 14702-14707
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    Selecting strong Brønsted acid zeolites through screening from a database of hypothetical frameworks

    T. Matsuoka, L. Baumes, N. Katada, A. Chatterjee and G. Sastre, Phys. Chem. Chem. Phys., 2017, 19, 14702
    DOI: 10.1039/C7CP01778B

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