Comparative quantum chemical study of stabilization energies of Zn 2+ ions in different zeolite structuresстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Авторы:
Shubin A.A.,
Zhidomirov G.M.,
Yakovlev A.L.,
Van Santen R.A.
Аннотация: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.