Sciact
  • EN
  • RU

DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite Научная публикация

Журнал Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169
Вых. Данные Год: 2009, Том: 305, Номер: 1-2, Страницы: 90-94 Страниц : 5 DOI: 10.1016/j.molcata.2009.02.037
Авторы Larin A.V. 1 , Zhidomirov G.M. 1,2 , Trubnikov D.N. 1 , Vercauteren D.P. 3
Организации
1 Department of Chemistry, MSU, Moscow, GSP-2, 119992, Russia
2 Boreskov Institute of Catalysis (BIC), SO RAN, Novosibirsk, 630090, Russia
3 University of Namur (FUNDP), Rue de Bruxelles 61, B-5000 Namur, Belgium
Реферат: Molecular and dissociative adsorption of propane on binuclear (Ga2O2)2+ cluster located at the cation positions of Ga-exchanged mordenite zeolite are modeled using DFT calculations via the isolated cluster approach. Relative energies of the dissociative intermediates show the most stable bidentate complexes, i.e., via both primary C atoms of propane to both Ga atoms. This structure really is the suitable precursor of cyclo-propane formation. The hypothesis of cyclo-propane intermediate was proposed by Derouane et al. to explain the 13C/12C exchange migration within propane molecules in Ga-exchanged zeolites.
Библиографическая ссылка: Larin A.V. , Zhidomirov G.M. , Trubnikov D.N. , Vercauteren D.P.
DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite
Journal of Molecular Catalysis A: Chemical. 2009. V.305. N1-2. P.90-94. DOI: 10.1016/j.molcata.2009.02.037 WOS Scopus РИНЦ CAPlusCA OpenAlex Sciact
Даты:
Опубликована online: 13 мар. 2009 г.
Опубликована в печати: 15 июн. 2009 г.
Идентификаторы БД:
Web of science: WOS:000266736400013
Scopus: 2-s2.0-65649094889
РИНЦ: 13601310
Chemical Abstracts: 2009:571391
Chemical Abstracts (print): 153:259929
OpenAlex: W2038862082
Sciact: 2896
Цитирование в БД:
БД Цитирований
Scopus 2
OpenAlex 2
Альметрики: