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dc.contributor.authorOdoh, Samuel O.
Deem, Michael W.
Gagliardi, Laura
dc.date.accessioned 2014-11-14T17:45:22Z
dc.date.available 2014-11-14T17:45:22Z
dc.date.issued 2014
dc.identifier.citation Odoh, Samuel O., Deem, Michael W. and Gagliardi, Laura. "Preferential Location of Germanium in the UTL and IPC-2a Zeolites." The Journal of Physical Chemistry C, (2014) American Chemical Society: http://dx.doi.org/10.1021/jp510495w.
dc.identifier.urihttps://hdl.handle.net/1911/78270
dc.description.abstract The 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.language.iso eng
dc.publisher American Chemical Society
dc.rights This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
dc.title Preferential Location of Germanium in the UTL and IPC-2a Zeolites
dc.type Journal article
dc.contributor.funder U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
dc.citation.journalTitle The Journal of Physical Chemistry C
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1021/jp510495w
dc.identifier.grantID DE-FG02-12ER16362 (U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences)
dc.type.publication post-print


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