Reaction Kinetics and Catalysis Letters, Vol.75, No.1, 147-155, 2002
DFT cluster model of hydroperoxide activation intermediates in Ti-containing porous silicates
Various intermediates of hydroperoxide activation on Ti-containing microporous and mesoporous silicates were studied using the DFT cluster model approach. Lowering the coordination number of Ti(IV) ions in the matrix was found to destabilize the peroxide form =Ti(OO) and to hinder the formation of singlet dioxygen.