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Comparative Quantum Chemical Study of Stabilization Energies of Zn2+ Ions in Different Zeolite Structures Научная публикация

Журнал The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207
Вых. Данные Год: 2001, Том: 105, Номер: 21, Страницы: 4928-4935 Страниц : 8 DOI: 10.1021/jp004037h
Ключевые слова ZINC; DENSITY; CATALYSTS; PROPANE; SITES; ACTIVATION; REACTIVITY; ADSORPTION; EXCHANGE; CATIONS
Авторы Shubin Alexander A. 1 , Zhidomirov Georgii M. 1 , Yakovlev Alexei L. 2 , van Santen Rutger A. 2
Организации
1 Boreskov Institute of Catalysis, Prosp. Akad. Lavrentieva 5, Novosibirsk 630090, Russia
2 Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands

Информация о финансировании (1)

1 Netherlands Organisation for Scientific Research 047-005-011

Реферат: Cluster model quantum chemical calculations have been performed to compare stabilization energies (Est) of Zn2+ ions in four-, five-, and six-membered zeolitic rings. Est was evaluated as energy of the reaction Zn2+/Z + H2 ⇒ 2H+/Z + Zn0. It was found that Est 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 Zn2+ 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.
Библиографическая ссылка: Shubin A.A. , Zhidomirov G.M. , Yakovlev A.L. , van Santen R.A.
Comparative Quantum Chemical Study of Stabilization Energies of Zn2+ Ions in Different Zeolite Structures
The Journal of Physical Chemistry B. 2001. V.105. N21. P.4928-4935. DOI: 10.1021/jp004037h WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
Поступила в редакцию: 31 окт. 2000 г.
Опубликована в печати: 1 мая 2001 г.
Идентификаторы БД:
Web of science: WOS:000169036800021
Scopus: 2-s2.0-0035978382
РИНЦ: 41813355
Chemical Abstracts: 2001:312823
Chemical Abstracts (print): 134:342258
OpenAlex: W2117387683
Цитирование в БД:
БД Цитирований
Web of science 44
Scopus 47
РИНЦ 47
OpenAlex 52
Альметрики: