Silicalite and metallosilicate surface modeling and density functional theory studies of surface properties

Hiroaki Munakata, Akira Miyamoto

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)4323-4324
ページ数2
ジャーナルJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
39
7 B
DOI
出版ステータスPublished - 2000

ASJC Scopus subject areas

  • 工学(全般)
  • 物理学および天文学(全般)

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