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 language | English |
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Title of host publication | EuropaCat IX, Catalysis for a Sustainable World : 30th August - 4th September 2009, Salamanca, Spain : abstracts |
Pages | O1-10- |
Publication status | Published - 2009 |
Event | conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 - Duration: 30 Aug 2009 → 4 Sept 2009 |
Conference
Conference | conference; EuropaCat IX : Catalysis for a sustainable world; 2009-08-30; 2009-09-04 |
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Period | 30/08/09 → 4/09/09 |
Other | EuropaCat IX : Catalysis for a sustainable world |