Active Site Formation in MgCl2-Supported Ziegler - Natta Catalysts. A Density Functional Theory Study Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2009, Volume: 113, Number: 51, Pages: 21376-21382 Pages count : 7 DOI: 10.1021/jp907812k | ||
Tags | TITANIUM-MAGNESIUM CATALYSTS; ETHYL BENZOATE; ALPHA-OLEFINS; PROPYLENE POLYMERIZATION; PROPENE POLYMERIZATION; ELECTRON-DONORS; 1ST PRINCIPLES; STATE; COPOLYMERIZATION; MECHANISM | ||
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Abstract:
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.
Cite:
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
Dates:
Submitted: | Aug 12, 2009 |
Accepted: | Oct 18, 2009 |
Published online: | Nov 4, 2009 |
Published print: | Dec 24, 2009 |
Identifiers:
Web of science | WOS:000272712700016 |
Scopus | 2-s2.0-73849126055 |
Elibrary | 15299502 |
Chemical Abstracts | 2009:1365022 |
Chemical Abstracts (print) | 152:12708 |
OpenAlex | W2062159508 |