Study of zirconocene and MAO interaction with SiO surfaces

The atom superposition and electron delocalisation method was used to study a model of metallocene catalyst based on zirconocene supported on silica with methylaluminoxane MAO.as a co-catalyst. The system was analysed for completely and partially hydrated silica. Our results suggest that the production of a cationic zirconocene as a final step for the active site formation may be energetically favourable, suggesting that the process may occur preferentially on partially hydrated silica. q2000 Elsevier Science B.V. All rights reserved.