Non-localized charge compensation in high-silica zeolites

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Abstract

Periodic DFT calculations show that stability of cationic gallium-oxo clusters in high-silica zeolites is mainly controlled by the favorable geometrical environment of the Ga~ ions, whereas the effect of the direct interaction of the extraframework cations with the charge-compensating framework anionic sites is less important. This leads to formation of stable charge-alternating structures when conventional charge compensation does not allow the favorable coordination environment. The concept of non-localized charge compensation can be generally applied to intrazeolitic cationic species in high-silica zeolites and is useful to develop new structural models for zeolite-based catalysts, for instance, for Cu- or Fe-containing zeolites.
Original languageEnglish
Title of host publicationEuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts
PagesO1-10-
Publication statusPublished - 2009
Eventconference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 -
Duration: 30 Aug 20094 Sep 2009

Conference

Conferenceconference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04
Period30/08/094/09/09
OtherEuropaCat IX : Catalysis for a sustainable world

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