Study of zirconocene and MAO interaction with SiO2 surfaces

• DOI: 10.1016/s0169-4332(00)00295-6
• Publication Date: 2002-07-25T20:37:09Z
• Authors: A Juan; D Damiani; C Pistonesi
• Keywords: Methylaluminoxane; Cationic polymerization

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.