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 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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Zusammenfassung: | 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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ISSN: | 0021-4922 1347-4065 |
DOI: | 10.1143/JJAP.39.4323 |