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.
Highlights
Linear α-olefins are valuable products obtained from the petrochemical industry
Due to the importance of the Chevron-Phillips ethylene trimerization catalyst, various experimental and theoretical studies have been conducted in recent years which have allowed us to establish some widely accepted ideas [9,10]
3 and either as that of the studied catalysts (A–E), here, for simplicity, we focus only on the energy barrier of the the probable halocarbon promoter precursor
Summary
Linear α-olefins are valuable products obtained from the petrochemical industry. They are commonly used in polyethylene products, and as plasticizer alcohols, synthetic lubricants, or surfactants between other applications. The Chevron-Phillips catalyst mainly consists of a Cr-containing precursor, a pyrrole ligand, an Al-alkyl cocatalyst, and a promoter [8]. Due to the importance of the Chevron-Phillips ethylene trimerization catalyst, various experimental and theoretical studies have been conducted in recent years which have allowed us to establish some widely accepted ideas [9,10]. Theoretical studies of the activation energies for different stages of the trimerization process have ligands The is much easier and cheaper than the tri-dentate ones used in the Chevron-Phillips catalyst. The Al compound; (iii) the revenue of Al substitution for B or Ga, and (iv) the solvent-type effect in of the chief areas of research in this field For this reason, in this work a systematic study was done to the energythe profile of performance the reaction of pathway
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