Molecular Mechanism of Propane Oxidative Dehydrogenation on Surface Oxygen Radical Sites of VOx/TiO2 Catalysts Научная публикация
| Журнал |
Research on Chemical Intermediates
ISSN: 0922-6168 , E-ISSN: 1568-5675 |
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| Вых. Данные | Год: 2016, Том: 42, Номер: 6, Страницы: 5237-5252 Страниц : 16 DOI: 10.1007/s11164-015-2355-0 | ||||
| Ключевые слова | Oxidative dehydrogenation, Oxygen radicals, Propane, Reaction path, VOx/TiO2 catalyst | ||||
| Авторы |
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| Организации |
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Информация о финансировании (2)
| 1 | Российский фонд фундаментальных исследований | 15-03-08070 |
| 2 | Российский фонд фундаментальных исследований | 14-03-01110 |
Реферат:
Minimum energy pathways of propane oxidative dehydrogenation to propene and propanol on supported vanadium oxide catalyst VOx/TiO2 were studied by periodic discrete Fourier transform (DFT) using a surface oxygen radical as the active site. The propene formation pathway was shown to consist of two consecutive hydrogen abstraction steps. The first step includes Cb–H bond activation of propane followed by the formation of a surface hydroxyl group V–OtH and a propyl radical n-C3H7. This step with the activation energy E* = 0.56 eV (54.1 kJ/mol) appears to be
rate-determining. The second step involves the reaction of the bridging Ob oxygen atom with the methylene C–H bond of propyl radical n-C3H7 followed by the formation of a hydroxylated surface site HOt–V4?–ObH and propene. The initial steps of the C–H bond activation during propane conversion to propanol and propene by ODH on V5+–(OtOb)
- active sites are identical. The obtained results demonstrate that participation of surface oxygen radicals as the active sites of propane ODH makes it possible to explain relatively low activation energies observed for this reaction on the most active catalysts. The presence of very active radical species in low concentration seems to be the key factor for obtaining high selectivity.
Библиографическая ссылка:
Avdeev V.I.
, Bedilo A.F.
Molecular Mechanism of Propane Oxidative Dehydrogenation on Surface Oxygen Radical Sites of VOx/TiO2 Catalysts
Research on Chemical Intermediates. 2016. V.42. N6. P.5237-5252. DOI: 10.1007/s11164-015-2355-0 WOS Scopus РИНЦ CAPlusCA OpenAlex
Molecular Mechanism of Propane Oxidative Dehydrogenation on Surface Oxygen Radical Sites of VOx/TiO2 Catalysts
Research on Chemical Intermediates. 2016. V.42. N6. P.5237-5252. DOI: 10.1007/s11164-015-2355-0 WOS Scopus РИНЦ CAPlusCA OpenAlex
Даты:
| Поступила в редакцию: | 4 окт. 2015 г. |
| Принята к публикации: | 30 окт. 2015 г. |
| Опубликована online: | 25 нояб. 2015 г. |
| Опубликована в печати: | 1 июн. 2016 г. |
Идентификаторы БД:
| Web of science: | WOS:000376450700006 |
| Scopus: | 2-s2.0-84948165433 |
| РИНЦ: | 26779583 |
| Chemical Abstracts: | 2015:1916665 |
| Chemical Abstracts (print): | 164:555830 |
| OpenAlex: | W2180829382 |