Comparative Quantum Chemical Study of Stabilization Energies of Zn2+Ions in Different Zeolite Structures
Abstract
Cluster model quantum chemical calculations have been performed to compare stabilization energies ( E st ) of Zn 2+ ions in four-, five-, and six-membered zeolitic rings. E st was evaluated as energy of the reaction Zn 2+ /Z + H 2 ⇒ 2H + /Z + Zn 0 . It was found that E st substantially decreases in the series six-, five-, and four-membered ring, and this trend is essential to the understanding of the comparative adsorption ability and reactivity of Zn 2+ in cationic sites of different zeolites. This conclusion was proved in calculations of the heterolytic dissociation of ethane. The molecular structure of active sites in ZnHY and ZnHZSM-5 zeolites and the question of the stability of small intrazeolite zinc oxide species are discussed.
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