Silicalite and Metallosilicate Surface Modeling and Density Functional Theory Studies of Surface Properties

Silicalite and Metallosilicate Surface Modeling and Density Functional Theory Studies of Surface Properties

A density functional theory study of cluster models was conducted to explore the relative stability of the cluster model for the Ti site of titano-silicalite-1, based on a plausible reaction path. Stability of the peroxo-TS-1 species, having a Ti–O–O–Si moiety, and peroxo-MFI-type-silicalite, having...

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Veröffentlicht in:Japanese Journal of Applied Physics 2000, Vol.39 (7S), p.4323-4324
Hauptverfasser: Munakata, Hiroaki, Miyamoto, Akira
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Miyamoto, Akira
description A density functional theory study of cluster models was conducted to explore the relative stability of the cluster model for the Ti site of titano-silicalite-1, based on a plausible reaction path. Stability of the peroxo-TS-1 species, having a Ti–O–O–Si moiety, and peroxo-MFI-type-silicalite, having a Si–O–O–Si moiety, was examined according to the synthetic route, that involved reaction of a TS-1 or silicalite cluster model with hydrogen peroxide. Properties of the density of states of these peroxo-TS-1 species were analyzed.
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title Silicalite and Metallosilicate Surface Modeling and Density Functional Theory Studies of Surface Properties
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