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Probing Acid Base Properties in Group V Aluminum Containing Zeolites

Abstract : The stability and acid base properties of group V Al containing zeolites have been investigated using a combination of experiment and theory. Using periodic density functional theory for a systematic investigation on a series of model zeolites, it is shown that the XdO group is more stabilized for X = vanadium and X OH for X = niobium or tantalum. The relative stability trend between both types of groups is found to be similar to the one observed in group V containing pure silica zeolites. The position of the group V element in the framework is also discussed. The use of protonation and deprotonation energy has enabled rationalization of the higher basicity of Nb Al containing zeolite on the molecular level.
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Contributor : Sabine Mendes <>
Submitted on : Thursday, November 8, 2012 - 5:57:30 PM
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A. Wojtaszek, Maria Ziolek, Frederik Tielens. Probing Acid Base Properties in Group V Aluminum Containing Zeolites. Journal of Physical Chemistry C, American Chemical Society, 2011, 116, pp.2462-2468. ⟨10.1021/jp208638k⟩. ⟨hal-00750009⟩



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