Quantum mechanical modeling of Ziegler-Natta catalysts supported by activated MgCl_2 : nanometric size and disorder effects

A novel simulation of Ziegler-Natta catalysts is proposed. Bulk models were built and hence non-periodic models were created, optimized and analyzed following thermodynamic approaches. Thanks to QM approaches, disordered molecular clusters of nanometric dimensions and identified new defective positions where catalytic process may easily occur: they are mainly placed on corners, edges and borders.