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

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dc.citation.journalTitleThe Journal of Physical Chemistry Cen_US
dc.contributor.authorOdoh, Samuel O.en_US
dc.contributor.authorDeem, Michael W.en_US
dc.contributor.authorGagliardi, Lauraen_US
dc.date.accessioned2014-11-14T17:45:22Zen_US
dc.date.available2014-11-14T17:45:22Zen_US
dc.date.issued2014en_US
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.en_US
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.en_US
dc.identifier.doihttp://dx.doi.org/10.1021/jp510495wen_US
dc.identifier.urihttps://hdl.handle.net/1911/78270en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
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.en_US
dc.titlePreferential Location of Germanium in the UTL and IPC-2a Zeolitesen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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