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 journalArticlepeer-review

18 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 languageEnglish (US)
Pages (from-to)6734-6744
Number of pages11
JournalThe Journal of Physical Chemistry C
Volume116
Issue number11
DOIs
StatePublished - Mar 5 2012

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials

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