Active Site Formation in MgCl2-Supported Ziegler - Natta Catalysts. A Density Functional Theory Study Научная публикация
Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Вых. Данные | Год: 2009, Том: 113, Номер: 51, Страницы: 21376-21382 Страниц : 7 DOI: 10.1021/jp907812k | ||
Ключевые слова | TITANIUM-MAGNESIUM CATALYSTS; ETHYL BENZOATE; ALPHA-OLEFINS; PROPYLENE POLYMERIZATION; PROPENE POLYMERIZATION; ELECTRON-DONORS; 1ST PRINCIPLES; STATE; COPOLYMERIZATION; MECHANISM | ||
Авторы |
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Организации |
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Реферат:
All types of chemical reactions (reduction, alkylation, and complexation of Ti species by organoaluminum compounds) leading to formation of active sites in heterogeneous Ziegler−Natta catalysts have been studied within density functional theory. A generally accepted mechanism of active site formation was found to be less preferable as compared to the alternative ways considered. Based on the calculation implemented, a whole active site formation scenario was postulated for the different active center precursors on the MgCl2 surface. The mechanism proposed allows us to rationalize the domination of Ti3+ over Ti2+ under reduction of Ti4+ surface species by AlR3, the absence of an electron spin resonance signal for the TiCl4/MgCl2 + AlR3 system with low Ti content, the stronger reduction ability of Al(i-Bu)3 than AlEt3, the deactivation effect of AlR2Cl, and the reactivation ability of AlR3.
Библиографическая ссылка:
Stukalov D.V.
, Zakharov V.A.
Active Site Formation in MgCl2-Supported Ziegler - Natta Catalysts. A Density Functional Theory Study
The Journal of Physical Chemistry C. 2009. V.113. N51. P.21376-21382. DOI: 10.1021/jp907812k WOS Scopus РИНЦ
Active Site Formation in MgCl2-Supported Ziegler - Natta Catalysts. A Density Functional Theory Study
The Journal of Physical Chemistry C. 2009. V.113. N51. P.21376-21382. DOI: 10.1021/jp907812k WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 12 авг. 2009 г. |
Принята к публикации: | 18 окт. 2009 г. |
Опубликована online: | 4 нояб. 2009 г. |
Опубликована в печати: | 24 дек. 2009 г. |
Идентификаторы БД:
Web of science | WOS:000272712700016 |
Scopus | 2-s2.0-73849126055 |
РИНЦ | 15299502 |
Chemical Abstracts | 2009:1365022 |
Chemical Abstracts (print) | 152:12708 |
OpenAlex | W2062159508 |