Synthesis and evaluation of a new three-metallic high-performance Ziegler–Natta catalyst for ethylene polymerization: experimental and computational studies.

A three-metallic high-performance heterogeneous Ziegler–Natta-type catalyst for polymerization of ethylene was synthesized using titanium tetrachloride as the active center, magnesium ethoxide as the support, and ethylaluminum sesquichloride (EASC) as a chlorinating agent. The prepared catalyst was characterized by FTIR, XRD, TGA, and BET methods. FTIR and XRD patterns evidenced that Mg(OEt)₂ was fully converted to MgCl₂ during catalyst synthesis. The specific surface area (SSA) of the synthesized catalyst was calculated to be 44.83 m²/g. Morphological studies by the SEM technique demonstrated that the obtained catalyst had the particles with a disordered pattern. Elemental analysis of the catalyst, performed by X-ray fluorescence (XRF), titration, and UV–Vis spectroscopy techniques, confirmed a large amount of titanium on the support's bed. Polymerization of ethylene was conducted by employing synthesized catalyst using triethylaluminum as cocatalyst. In the polymerization reaction, the synthesized tri-metallic catalyst exhibited high activity of 9.50 kg PE.g Cat⁻¹. h⁻¹. In the last part, to explore the possible interaction of EASC with catalytic reagents, density functional theory (DFT) simulation was conducted. [ABSTRACT FROM AUTHOR]