Next Article in Journal
Electrocatalytic Performance of Carbon Supported WO3-Containing Pd–W Nanoalloys for Oxygen Reduction Reaction in Alkaline Media
Previous Article in Journal
Dioxygen Activation by Laccases: Green Chemistry for Fine Chemical Synthesis
Previous Article in Special Issue
A SET Approach to the Interplay of Catalysts and Reactants
Article Menu
Issue 6 (June) cover image

Export Article

Open AccessArticle

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

Polymerization Engineering Department, Iran Polymer and Petrochemical Institute (IPPI), P.O. Box 14965/115 Tehran, Iran
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;
Received: 26 April 2018 / Revised: 17 May 2018 / Accepted: 18 May 2018 / Published: 24 May 2018
PDF [1562 KB, uploaded 24 May 2018]


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

Graphical abstract

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).

Supplementary material


Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Catalysts EISSN 2073-4344 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top