Record number :
Title of article :
Periodic density functional investigation of Lewis acid sites in zeolites: relative strength order as revealed from NH3 adsorption
Author/Authors :
Mohamed Elanany، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
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Abstract :
Different types of cationic species acting as Lewis acid sites as well as Na-counter ion in dealuminated zeolites are investigated, for the first time, using periodic density functional method. The energy of ammonia adsorption is taken as a measure for the acidity. The results reveal that the relative strength of the investigated active sites increases in the order: Na+ < Al(OH)2 + < AlO+ < BBSi+. Moreover, the interaction of NH3 with tri-coordinated aluminum dislodged in the framework is less favorable than that with the neighboring silicon ion.
Keywords :
Lewis acid site , Acidity , Ammonia adsorption , DFT , mordenite , Dealumination
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
Link To Document :