Computer-aided modeling of aluminophosphate zeolites as packings of building units
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2012-03-05
Print Publication Date2012-03-22
Permanent link to this recordhttp://hdl.handle.net/10754/562133
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AbstractNew 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.
CitationPeskov, M. V., Blatov, V. A., Ilyushin, G. D., & Schwingenschlögl, U. (2012). Computer-Aided Modeling of Aluminophosphate Zeolites As Packings of Building Units. The Journal of Physical Chemistry C, 116(11), 6734–6744. doi:10.1021/jp2115252
SponsorsV.A.B. and G.D.I. thank the Russian Foundation for Basic Research (project no. 11_03_00492).
PublisherAmerican Chemical Society (ACS)