Abstract
It has been demonstrated using the CNDO/2 method and (OH) 3SiOAl-(OH) 3 − and (OH) 3SiOHAl(OH) 3 clusters, with various Si-O and Al-O bond lengths and SiOAl angles, that the dissociation energy of the bridging hydroxyl groups decreases with increasing SiOAl angle and with decreasing lengths of the Si-O and Al-O bonds. This indicates that the probability of the existence of the individual types of skeletal OH groups in the zeolite should increase with increasing SiOAl angle and with decreasing lengths of the Si-O and Al-O bonds. The acidity of these OH groups in particular zeolites should also depend on their structural parameters. The dependencies found were employed in a discussion of the proton localization in faujasites and in a comparison of the acidity of OH groups in faujasites and ZSM-5 zeolites.
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