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Quantum chemical treatment of active sites in zeolites

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Abstract

A short review on the quantum chemical study of the Bronsted and Lewis acid sites (BAS and LAS) is presented. Various factors that strongly influence the power of BAS in zeolites are considered. Different possible ways of LAS formation in zeolites are dicussed. The probable mechanism of selective oxidation in FeHZSM-5 is considered and the resulting active site structure is calculatedab initio. The initial step of hydrogen peroxide activation in Ti-silicalite is studied and the scale of the energy of structural deformation to proceed during the reaction is evaluated.

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Authors and Affiliations

  1. Federal Scientific Center, Boreskov Institute of Catalysis, 630090, Novosibirsk, Russia

    G. M. Zhidomirov, A. V. Arbuznikov, I. V. Yudanov & N. A. Kachurovskaya

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  1. G. M. Zhidomirov
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  2. A. V. Arbuznikov
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  3. I. V. Yudanov
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  4. N. A. Kachurovskaya
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Zhidomirov, G.M., Arbuznikov, A.V., Yudanov, I.V. et al. Quantum chemical treatment of active sites in zeolites. React Kinet Catal Lett 57, 263–274 (1996). https://doi.org/10.1007/BF02064741

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  • DOI: https://doi.org/10.1007/BF02064741

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