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

Handle URI:
http://hdl.handle.net/10754/562133
Title:
Computer-aided modeling of aluminophosphate zeolites as packings of building units
Authors:
Peskov, Maxim ( 0000-0002-9906-4308 ) ; Blatov, Vladislav A.; Ilyushin, Gregory D.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society
Journal:
Journal of Physical Chemistry C
Issue Date:
22-Mar-2012
DOI:
10.1021/jp2115252
Type:
Article
ISSN:
19327447
Sponsors:
V.A.B. and G.D.I. thank the Russian Foundation for Basic Research (project no. 11_03_00492).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorPeskov, Maximen
dc.contributor.authorBlatov, Vladislav A.en
dc.contributor.authorIlyushin, Gregory D.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:45:34Zen
dc.date.available2015-08-03T09:45:34Zen
dc.date.issued2012-03-22en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp2115252en
dc.identifier.urihttp://hdl.handle.net/10754/562133en
dc.description.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.en
dc.description.sponsorshipV.A.B. and G.D.I. thank the Russian Foundation for Basic Research (project no. 11_03_00492).en
dc.publisherAmerican Chemical Societyen
dc.titleComputer-aided modeling of aluminophosphate zeolites as packings of building unitsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Physical Chemistry Cen
dc.contributor.institutionDepartment of Chemistry, Samara State University, Samara 443011, Russian Federationen
dc.contributor.institutionInstitute of Crystallography of RAS, Leninsky Pr., 59, Moscow 117333, Russian Federationen
kaust.authorPeskov, Maximen
kaust.authorSchwingenschlögl, Udoen
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