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 m(2)/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.