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