Computational Study of Benzene-to-Phenol Oxidation Catalyzed by N2O on Iron-Exchanged Ferrierite Научная публикация
Журнал |
The Journal of Physical Chemistry B
ISSN: 1520-6106 , E-ISSN: 1520-5207 |
||||
---|---|---|---|---|---|
Вых. Данные | Год: 2004, Том: 108, Номер: 19, Страницы: 5944-5950 Страниц : 7 DOI: 10.1021/jp030264i | ||||
Ключевые слова | Computational methods; Decomposition; Hydrogen bonds; Ion exchange; Iron; Methane; Methanol; Nitrogen oxides; Optimization; Oxidation; Phenols; Probability density function; Time varying systems; Zeolites | ||||
Авторы |
|
||||
Организации |
|
Информация о финансировании (1)
1 | Netherlands Organisation for Scientific Research | NWO-19-0411999 |
Реферат:
An Fe(II) ion at an α-cation exchange position of ferrierite, (Fe)α, was taken as a model for the active site in nitrous oxide decomposition and in the selective oxidation of phenol with nitrous oxide. The oxygen that is deposited via the decomposition of N2O is commonly referred to as α-oxygen, (O)α. Comparison with the results of cluster model calculations was performed for reaction of benzene-to-phenol oxidation. Periodic calculations predict the same reaction path for benzene oxidation as does the cluster model study. Differences in the adsorption modes for both types of calculations were analyzed and discussed.
Библиографическая ссылка:
Kachurovskaya N.A.
, Zhidomirov G.M.
, van Santen R.A.
Computational Study of Benzene-to-Phenol Oxidation Catalyzed by N2O on Iron-Exchanged Ferrierite
The Journal of Physical Chemistry B. 2004. V.108. N19. P.5944-5950. DOI: 10.1021/jp030264i WOS Scopus РИНЦ
Computational Study of Benzene-to-Phenol Oxidation Catalyzed by N2O on Iron-Exchanged Ferrierite
The Journal of Physical Chemistry B. 2004. V.108. N19. P.5944-5950. DOI: 10.1021/jp030264i WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 27 февр. 2003 г. |
Принята к публикации: | 31 окт. 2003 г. |
Опубликована online: | 21 апр. 2004 г. |
Опубликована в печати: | 1 мая 2004 г. |
Идентификаторы БД:
Web of science | WOS:000221303100014 |
Scopus | 2-s2.0-2542431943 |
РИНЦ | 13462659 |
Chemical Abstracts | 2004:321608 |
Chemical Abstracts (print) | 141:38206 |
OpenAlex | W2055652044 |