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Title:

CATIONIC ZINC SPECIES IN ZSM-5 ZEOLITES: STRUCTURE AND STABILITY FROM EMBEDDED CLUSTER MODELING

Document type:
Journal Article
Author(s):
Aleksandrov, H. A.; Shor, E. A. I.; Shor, A. M.; Nasluzov, V. A.; Vayssilov, G. N.; Rosch, N.
Abstract:
Using embedded cluster models and the hybrid density functional-molecular mechanics scheme covEPE, we studied computationally various Zn species in ZSM-5 zeolites: Zn2+, [Zn(OH)](+), [Zn(H2O)](2+), and [ZnOZn](2+). The covEPE embedding approach accounts for the flexibility of the zeolite framework and long-range electrostatic interactions. Due to this flexibility of the embedded models, the mononuclear Zn-species in zeolite structures showed more (four) Zn-O contacts or shorter average Zn-O dist...     »
Congress title:
ISI Document Delivery No.: 920AQ Times Cited: 0 Cited Reference Count: 55 Aleksandrov, Hristiyan A. Shor, Elena A. Ivanova Shor, Alexei M. Nasluzov, Vladimir A. Vayssilov, Georgi N. Roesch, Notker Deutsche Forschungsgemeinschaft [SPP 1155]; Fonds der Chemischen Industrie (Germany); National Center of Advanced Materials UNION; Siberian Branch of the Russian Academy of Sciences [79]; Presidium of the Russian Academy of Sciences [51, 27]; Russian Science Support Foundation This work was supported by Deutsche Forschungsgemeinschaft via SPP 1155, Fonds der Chemischen Industrie (Germany), the Bulgarian National Science Fund (National Center of Advanced Materials UNION), the Siberian Branch of the Russian Academy of Sciences (Integration projects no. 79), and the Presidium of the Russian Academy of Sciences (Project no. 51 of the Priority program no. 27). E.A. Ivanova Shor gratefully acknowledges an individual grant of the Russian Science Support Foundation. 0 Taylor & francis inc Philadelphia Si
Journal title:
Soft Materials
Year:
2012
Journal volume:
10
Journal issue:
1-3
Pages contribution:
216-234
Fulltext / DOI:
doi:10.1080/1539445x.2011.599713
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