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Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization

1
Polymerization Engineering Department, Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115 Tehran, Iran
2
Departament de Química, Universitat de Girona, Institut de Química Computacional i Catàlisi, Campus de Montilivi sn, 17003 Girona, Catalonia, Spain
*
Authors to whom correspondence should be addressed.
Catalysts 2018, 8(6), 224; https://doi.org/10.3390/catal8060224
Received: 26 April 2018 / Revised: 17 May 2018 / Accepted: 18 May 2018 / Published: 24 May 2018
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Abstract

In the present work, the effect of basic components on the energy pathway of ethylene oligomerization using the landmark Chevron-Phillips catalyst has been explored in detail, using density functional theory (DFT). Studied factors were chosen considering the main components of the Chevron-Phillips catalyst, i.e., ligand, cocatalyst, and halocarbon compounds, comprising (i) the type of alkyl substituents in pyrrole ligand, i.e., methyl, iso-propyl, tert-butyl, and phenyl, as well as the simple hydrogen and the electron withdrawing fluoro and trifluoromethyl; (ii) the number of Cl atoms in Al compounds (as AlMe2Cl, AlMeCl2 and AlCl3), which indicate the halocarbon level, and (iii) cocatalyst type, i.e., alkylboron, alkylaluminium, or alkylgallium. Besides the main ingredients, the solvent effect (using toluene or methylcyclohexane) on the oligomerization pathway was also explored. In this regard, the full catalytic cycles for the main product (1-hexene) formation, as well as side reactions, i.e., 1-butene release and chromacyclononane formation, were calculated on the basis of the metallacycle-based mechanism. According to the obtained results, a modification on the Chevron-Phillips catalyst system, which demonstrates higher 1-hexene selectivity and activity, is suggested. View Full-Text
Keywords: Chevron-Phillips; chromium; trimerization; polymerization; reaction pathway Chevron-Phillips; chromium; trimerization; polymerization; reaction pathway
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Naji-Rad, E.; Gimferrer, M.; Bahri-Laleh, N.; Nekoomanesh-Haghighi, M.; Jamjah, R.; Poater, A. Exploring Basic Components Effect on the Catalytic Efficiency of Chevron-Phillips Catalyst in Ethylene Trimerization. Catalysts 2018, 8, 224.

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