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DFT cluster model of hydroperoxide activation intermediates in Ti-containing porous silicates

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Abstract

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.

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  1. Boreskov Institute of Catalysis, Novosibirsk, 630090, Russia

    M.A. Milov & G.M. Zhidomirov

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  1. M.A. Milov
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  2. G.M. Zhidomirov
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Milov, M., Zhidomirov, G. DFT cluster model of hydroperoxide activation intermediates in Ti-containing porous silicates . Reaction Kinetics and Catalysis Letters 75, 147–155 (2002). https://doi.org/10.1023/A:1014866005634

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