Preferential Location of Germanium in the UTL and IPC-2a Zeolites

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dc.citation.journalTitleThe Journal of Physical Chemistry C
dc.contributor.authorOdoh, Samuel O.
dc.contributor.authorDeem, Michael W.
dc.contributor.authorGagliardi, Laura
dc.date.accessioned2014-11-14T17:45:22Z
dc.date.available2014-11-14T17:45:22Z
dc.date.issued2014
dc.description.abstractThe preferential location of Ge in the double four-membered rings (D4R) of zeolite UTL has been examined with periodic density functional theory calculations. In silicate UTL, Ge atoms are preferentially sited at the T1 and T2 atoms in the D4R cages. The preference for siting Ge atoms at the D4R sites over other T atom sites in UTL increases as more Si atoms are replaced by Ge. Our calculations show that at least 3 Ge atoms can be located in the D4R cages before any appreciable occupancy at non-D4R sites. Comparison of Ge atom siting in UTL to zeolite IPC-2a shows that the single four-membered ring (S4R) sites in the latter are not the most favorable sites.
dc.identifier.citationOdoh, Samuel O., Deem, Michael W. and Gagliardi, Laura. "Preferential Location of Germanium in the UTL and IPC-2a Zeolites." <i>The Journal of Physical Chemistry C,</i> (2014) American Chemical Society: http://dx.doi.org/10.1021/jp510495w.
dc.identifier.doihttp://dx.doi.org/10.1021/jp510495w
dc.identifier.urihttps://hdl.handle.net/1911/78270
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
dc.titlePreferential Location of Germanium in the UTL and IPC-2a Zeolites
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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