DFT Calculations on N2O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5 Научная публикация
Журнал |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
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Вых. Данные | Год: 2001, Том: 105, Номер: 49, Страницы: 12297-12302 Страниц : 6 DOI: 10.1021/jp0108566 | ||||
Ключевые слова | ACTIVE-SITE; ADSORPTION COMPLEXES; SELECTIVE OXIDATION; NOX REDUCTION; NITROUS-OXIDE; ZEOLITES; CATALYSTS; ZSM-5; REACTIVITY; FEZSM-5 | ||||
Авторы |
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Организации |
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Реферат:
N2O decomposition catalyzed by oxidized Fe clusters localized in the micropores of Fe/ZSM-5 has been studied using the DFT approach and a binuclear cluster model of the active site. Three different reaction routes were found, depending on temperature and water pressure. The results show that below 200 °C the binuclear cluster is hydroxylated and is probably inactive. Above this temperature and up to 500 °C the catalytic site has the [HO−Fe−O−Fe−OH]2+ structure, and above 500 °C the site is predominantly [Fe−O−Fe]2+. The reaction paths on the latter two forms of the site are similar. N2O dissociates on each of the Fe ions with subsequent oxygen recombination and desorption. Some of the side reactions including NO formation are also considered.
Библиографическая ссылка:
Yakovlev A.L.
, Zhidomirov G.M.
, van Santen R.A.
DFT Calculations on N2O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5
The Journal of Physical Chemistry B. 2001. V.105. N49. P.12297-12302. DOI: 10.1021/jp0108566 WOS Scopus РИНЦ
DFT Calculations on N2O Decomposition by Binuclear Fe Complexes in Fe/ZSM-5
The Journal of Physical Chemistry B. 2001. V.105. N49. P.12297-12302. DOI: 10.1021/jp0108566 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 6 мар. 2001 г. |
Опубликована online: | 15 нояб. 2001 г. |
Опубликована в печати: | 1 дек. 2001 г. |
Идентификаторы БД:
Web of science | WOS:000172727200012 |
Scopus | 2-s2.0-0035856695 |
РИНЦ | 41817905 |
Chemical Abstracts | 2001:828696 |
Chemical Abstracts (print) | 136:25949 |
OpenAlex | W2062410073 |