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

Hiroaki Munakata, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)4323-4324
Number of pages2
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume39
Issue number7 B
DOIs
Publication statusPublished - 2000

Keywords

  • DFT
  • Metallosilicate
  • Oxidation
  • Peroxo-TS-1
  • Titano-silicalite-1

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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