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.
|ジャーナル||Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers|
|出版ステータス||Published - 2000|
ASJC Scopus subject areas