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Database Mining of Zeolite Structures
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Dalian Institute of Chemical Physics, Chinese Academy of Sciences, P. R. China.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0001-6748-6656
Number of Authors: 4
2017 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 12, p. 6821-6835Article in journal (Refereed) Published
Abstract [en]

Zeolites are widely used in industrial applications such as ion exchange, gas separation and adsorption, and organic catalysis. In particular, in petroleum refining and petrochemical productions, zeolites are catalysts of utmost importance. In order to classify the known zeolites and correlate the structures with their unique properties, an online Database of Zeolite Structures was established in 1996 and continuously developed by Baerlocher and McCusker at ETH-Zurich. The database contains a lot of useful structural information such as unit cell dimensions, space group, atomic coordinates of tetrahedra (T) atoms, secondary building units (SBUs), composite building units (CBUs), natural tilings, simulated powder X-ray diffraction (PXRD), etc. It has served the zeolite community for more than 20 years and has made great contributions to the development of zeolites and zeolite-related fields. In this article, we take a further step to mine the intrinsic structural information on zeolites including characteristic unit cell dimensions, butterfly layers, zeolites containing the same building layers, ABC-6 zeolite family, and recently discovered embedded isoreticular RHO family. The database mining of zeolite structures will shed light not only on structural correlations of related existing zeolites but also the structure determination and the further prediction of novel zeolite structures based on the existing ones, which will facilitate the target synthesis of energetically feasible hypothetical zeolite structures.

Place, publisher, year, edition, pages
2017. Vol. 17, no 12, p. 6821-6835
National Category
Chemical Sciences Materials Engineering
Identifiers
URN: urn:nbn:se:su:diva-151139DOI: 10.1021/acs.cgd.7b01410ISI: 000417669900076OAI: oai:DiVA.org:su-151139DiVA, id: diva2:1174315
Available from: 2018-01-15 Created: 2018-01-15 Last updated: 2018-01-15Bibliographically approved

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