Computer-modelling studies on MgCl2-supported Ziegler–Natta catalysts

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Abstract
Computer-modelling techniques based on a Born-model representation of the polar solid and a shell-model description of ionic polarizability have been used to simulate the bulk and surface structures of the β-MgCl2 crystal. Mott–Littleton techniques have been applied to the study of the energetics of solution of TiCl2, TiCl3 and TiCl4 into the bulk and onto the surfaces of the material. We also investigate the structures and energetics of adsorbed TiCl2, TiCl3 and TiCl4 complexes at different surfaces and demonstrate the possible active sites of MgCl2 supported catalysts. Finally, we calculate the activation energies for the surface diffusion of TiCl4 and the surface dissociation energies of TiCl4 and TiCl3 with dissociation of Cl–.