Spectroscopic Identification of Adsorption Properties of Zn2+ Ions at Cationic Positions of High-Silica Zeolites with Distant Placing of Aluminium Ions | Sciact - CRIS-система Института катализа

Spectroscopic Identification of Adsorption Properties of Zn2+ Ions at Cationic Positions of High-Silica Zeolites with Distant Placing of Aluminium Ions Научная публикация

Журнал

Theoretical Chemistry Accounts
ISSN: 1432-881X , E-ISSN: 1432-2234

Вых. Данные

Год: 2005, Том: 114, Номер: 1-3, Страницы: 90-96 Страниц : 7 DOI: 10.1007/s00214-005-0648-x

Ключевые слова

Adsorption, DFT, Ethane, Heterolytic dissociation, ZnZSM-5 zeolites

Авторы

Zhidomirov G.M. ¹ , Shubin A.A. ¹ , Kazansky V.B. ² , van Santen R.A. ³

Организации

1	Boreskov Institute of Catalysis, Siberian Branch of the Russian Academy of Sciences, (Pr. Akad. Lavrentieva 5), Novosibirsk 630090, Russia
2	Zelinsky Institute of Organic Chemistry of Russian Academy of Sciences, (Leninsky prospect 47), Moscow 117913, Russia
3	Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands

Информация о финансировании (3)

1	Netherlands Organisation for Scientific Research	047-015-001
2	Совет по грантам Президента Российской Федерации	НШ-1140.2003.3
3	Совет по грантам Президента Российской Федерации	НШ-1745.2003.3

For Zn2+ cations in ZnZSM-5 zeolite unusual type of cationic positions, formed by two distantly placed framework aluminium atoms, is considered. Some extent of structural destabilization of cations in these cationic positions in comparison with traditional localization should result in promoted Lewis activity and adsorption activity of these sites. The last ones are manifested in the significantly increased IR low frequency shifts for adsorbed molecules and in their ability for heterolytic dissociation at elevating temperature. DFT cluster quantum chemical modeling of light alkane adsorption on Zn2+ in ZnZSM-5 zeolites confirms these conjectures in full agreement with recent experiments. Similar to the previously considered dihydrogen and methane molecule adsorption, we present here the calculations of ethane molecular and dissociative adsorption on these sites. It is shown that the unusually large ethane IR frequency shift recently observed in ZnZSM-5 zeolite can result from adsorptive interaction of C2H6 with Zn2+ stabilized in a cationic position with distantly placed aluminium ions. The dissociative adsorption of ethane molecules with the formation of bridged hydroxyl group and Zn–C2H5 structure is considered and an activation energy of ethylene formation from the alkyl fragment is evaluated.

Zhidomirov G.M. , Shubin A.A. , Kazansky V.B. , van Santen R.A.
Spectroscopic Identification of Adsorption Properties of Zn2+ Ions at Cationic Positions of High-Silica Zeolites with Distant Placing of Aluminium Ions
Theoretical Chemistry Accounts. 2005. V.114. N1-3. P.90-96. DOI: 10.1007/s00214-005-0648-x WOS Scopus РИНЦ CAPlusCA OpenAlex

Поступила в редакцию:	15 авг. 2004 г.
Принята к публикации:	13 дек. 2004 г.
Опубликована online:	12 мая 2005 г.
Опубликована в печати:	1 сент. 2005 г.

Web of science:	WOS:000232053800013
Scopus:	2-s2.0-25144508072
РИНЦ:	13484702
Chemical Abstracts:	2005:1028734
Chemical Abstracts (print):	144:242215
OpenAlex:	W2099880343

БД	Цитирований
Web of science	38
Scopus	41
РИНЦ	41
OpenAlex	39