A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler-Natta catalysts - 1: TiCl4 adsorption on MgCl2 crystal surfaces

► TiCl4 adsorption on MgCl2 surfaces by means of periodic hybrid DFT methods. ► MgCl2-supported Ziegler-Natta catalysts for ethene and propene polymerization. ► The binding of TiCl4 on MgCl2 turned out to be essentially dispersion-driven. ► The most positive value of ΔGadso pertains to MgCl2(1 0 4)/Ti2Cl8. ► TiCl4 can only adsorb on MgCl2(1 1 0) lateral faces exposing 4-coordinated Mg.