A Theoretical Investigation of the Adsorption Surface Sites of the Activated MgCl2 Научная публикация
Журнал |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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Вых. Данные | Год: 2007, Том: 270, Номер: 1-2, Страницы: 164-170 Страниц : 7 DOI: 10.1016/j.molcata.2006.12.046 | ||
Ключевые слова | Carbon monoxide, IR spectra, Magnesium chloride, Quantum chemistry, Ziegler-Natta catalysts | ||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Российский фонд фундаментальных исследований | 05-03-32841 |
Реферат:
The adsorption of carbon monoxide on activated MgCl2 has been investigated within DFT using different models of the MgCl2 surface. All the models were Mg6Cl10 clusters with two saturating OH groups. It has been found that the adsorption sites within the models based on the geometry of the ideal MgCl2 crystal are stronger than they are in the experiment. It has also been found that relaxed clusters based on the geometry of the relaxed MgCl2 surface present more accurate models of the MgCl2 surface and account the relaxation effects properly. IR spectra of carbon monoxide bounded to three different adsorption sites calculated within relaxed clusters approximation is in excellent agreement with the experimental data. Such an agreement allows us to conclude that adsorption sites of the activated MgCl2 surface in general are 3-, 4- and 5-fold Mg atoms and the structure of these sites follows the structure of corresponded relaxed MgCl2 crystallographic faces.
Библиографическая ссылка:
Trubitsyn D.A.
, Zakharov V.A.
, Zakharov I.I.
A Theoretical Investigation of the Adsorption Surface Sites of the Activated MgCl2
Journal of Molecular Catalysis A: Chemical. 2007. V.270. N1-2. P.164-170. DOI: 10.1016/j.molcata.2006.12.046 WOS Scopus РИНЦ
A Theoretical Investigation of the Adsorption Surface Sites of the Activated MgCl2
Journal of Molecular Catalysis A: Chemical. 2007. V.270. N1-2. P.164-170. DOI: 10.1016/j.molcata.2006.12.046 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 25 янв. 2006 г. |
Принята к публикации: | 29 дек. 2006 г. |
Опубликована online: | 16 янв. 2007 г. |
Опубликована в печати: | 1 июн. 2007 г. |
Идентификаторы БД:
Web of science | WOS:000246640100021 |
Scopus | 2-s2.0-34247199557 |
РИНЦ | 13554363 |
Chemical Abstracts | 2007:478037 |
Chemical Abstracts (print) | 148:40327 |
OpenAlex | W2008440253 |