Abstract
The common main factor of the Na+ influence on the extra-framework aluminum (EFAL) transformations was observed while modeling partly hydrated zeolites at both periodic and cluster computational levels. It can be characterized as the attack of Lewis acid (Na+) toward electron pairs of different O atoms. The limiting step of EFAL formation is assigned to the transformation between the AlOH2+ and Al(OH)2+ species. It allows the explanation of the poisoning effect of Na+ on the cracking reactions known experimentally. The role of electrostatic factor is also discussed.
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