Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies

Abstract Due to the important role of cocatalyst in polymerization process employing industrially favored Ziegler–Natta catalysts, its effect on kinetic behavior, catalyst activity, and polymer properties is discussed. In this paper, triethyl aluminum (TEA) triisobutyl (TIBA) have been used as main ingredient with 10–20 mol percent diethyl chloride (DEAC) ethyl dichloride (EADC) cocatalysts, being neat TEA cocatalysts highest activity. Moreover, TEA-DEAC TEA-EADC revealed a built-up profile, while TIBA-DEAC TIBA-EADC show decay-type curve. According melt flow index results, no considerable change flowability was detected synthesized polyethylenes (PE). On other hand, ethylene insertion chain termination mechanisms were investigated by means density functional calculations using Ti active center located (110) (104) facets MgCl 2 surface. To shed light bulkiness level employed buried volume (V Bur ) together two-dimensional map systems considered. Higher V TIBA complex can explain lower activity decay type profile obtained experimental studies.