Computer-aided modeling of aluminophosphate zeolites as packings of building units

Maxim Peskov; Vladislav A. Blatov; Gregory D. Ilyushin; Udo Schwingenschlögl

doi:10.1021/jp2115252

Computer-aided modeling of aluminophosphate zeolites as packings of building units

Maxim Peskov, Vladislav A. Blatov, Gregory D. Ilyushin, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

New building schemes of aluminophosphate molecular sieves from packing units (PUs) are proposed. We have investigated 61 framework types discovered in zeolite-like aluminophosphates and have identified important PU combinations using a recently implemented computational algorithm of the TOPOS package. All PUs whose packing completely determines the overall topology of the aluminophosphate framework were described and catalogued. We have enumerated 235 building models for the aluminophosphates belonging to 61 zeolite framework types, from ring- or cage-like PU clusters. It is indicated that PUs can be considered as precursor species in the zeolite synthesis processes. © 2012 American Chemical Society.

Original language	English (US)
Pages (from-to)	6734-6744
Number of pages	11
Journal	The Journal of Physical Chemistry C
Volume	116
Issue number	11
DOIs	https://doi.org/10.1021/jp2115252
State	Published - Mar 5 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: V.A.B. and G.D.I. thank the Russian Foundation for Basic Research (project no. 11_03_00492).

ASJC Scopus subject areas

Surfaces, Coatings and Films
General Energy
Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials

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10.1021/jp2115252

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title = "Computer-aided modeling of aluminophosphate zeolites as packings of building units",

abstract = "New building schemes of aluminophosphate molecular sieves from packing units (PUs) are proposed. We have investigated 61 framework types discovered in zeolite-like aluminophosphates and have identified important PU combinations using a recently implemented computational algorithm of the TOPOS package. All PUs whose packing completely determines the overall topology of the aluminophosphate framework were described and catalogued. We have enumerated 235 building models for the aluminophosphates belonging to 61 zeolite framework types, from ring- or cage-like PU clusters. It is indicated that PUs can be considered as precursor species in the zeolite synthesis processes. {\textcopyright} 2012 American Chemical Society.",

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AU - Blatov, Vladislav A.

AU - Ilyushin, Gregory D.

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: V.A.B. and G.D.I. thank the Russian Foundation for Basic Research (project no. 11_03_00492).

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N2 - New building schemes of aluminophosphate molecular sieves from packing units (PUs) are proposed. We have investigated 61 framework types discovered in zeolite-like aluminophosphates and have identified important PU combinations using a recently implemented computational algorithm of the TOPOS package. All PUs whose packing completely determines the overall topology of the aluminophosphate framework were described and catalogued. We have enumerated 235 building models for the aluminophosphates belonging to 61 zeolite framework types, from ring- or cage-like PU clusters. It is indicated that PUs can be considered as precursor species in the zeolite synthesis processes. © 2012 American Chemical Society.

AB - New building schemes of aluminophosphate molecular sieves from packing units (PUs) are proposed. We have investigated 61 framework types discovered in zeolite-like aluminophosphates and have identified important PU combinations using a recently implemented computational algorithm of the TOPOS package. All PUs whose packing completely determines the overall topology of the aluminophosphate framework were described and catalogued. We have enumerated 235 building models for the aluminophosphates belonging to 61 zeolite framework types, from ring- or cage-like PU clusters. It is indicated that PUs can be considered as precursor species in the zeolite synthesis processes. © 2012 American Chemical Society.

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Computer-aided modeling of aluminophosphate zeolites as packings of building units

Abstract

Bibliographical note

ASJC Scopus subject areas

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