A DFT study on the effect of hydrogen in ethylene and propylene polymerization using a Ti-based heterogeneous Ziegler-Natta catalyst

► Hydrogenolysis of a series of model Ziegler-Natta catalysts was studied within DFT. ► Reactivity of Ti-H bond towards ethylene and propylene insertion was investigated. ► Activity depression and increase in ethylene and propylene polymn were explained. ► Reactivity of the catalyst towards propylene 1,2- and 2,1- insertion was compared.