The Effect of Interacting Molecules and Cations on the Properties of Hydroxyl Groups in Zeolites: A Quantum Chemical Study
作者： Stanislav Beran , Jacek Klinowski
DOI: 10.1016/S0167-2991(08)60519-4
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摘要: Non-empirical STO-3G quantum chemical calculations on the H 3 AlO X * SiH 2 O2H A1H model of zeolite structure (X = + , Li or Na ) were used to determine effect (i) ion exchange O group and (ii) interaction with CO, NH molecules properties an adjacent OH group. We have found that both lead a decrease in acidity The becomes more marked decreasing electronegativity cation increasing basicity interacting molecule. molecule is always less important than exchange.
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