Selective T-site substitution as a cause of the anisotropy of lattice expansion in titanosilicate-1 investigated by molecular dynamics and computer graphics

Yasunori Oumi, Katsuhiko Matsuba, Momoji Kubo, Tomoyuki Inui, Akira Miyamoto

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

The selective substitution of a silicon by titanium in MFI lattice was investigated by molecular dynamics (MD) and computer graphics (CG). It was demonstrated that the MD method, using a simple two-body interatomic potential, is effective to reproduce the framework structure. The lattice expansion as a function of the location and concentration of Ti in the titanosilicate with the MFI structure (titanosilicate-1, TS-1) was calculated, and the results were consistent with experimental data. The anisotropic lattice expansion due to Ti substitution in various crystallographic sites of MFI lattice was studied. The favorable site for Ti substitution was discussed by comparing the expansions of lattice parameters reported by X-ray diffraction (XRD) studies. MD and CG are effective methods for explaining the anisotropic lattice expansion and for determining the substituted sites of isomorphous substitution in TS-1.

Original languageEnglish
Pages (from-to)53-57
Number of pages5
JournalMicroporous Materials
Volume4
Issue number1
DOIs
Publication statusPublished - 1995 Jan 1

Keywords

  • Anisotropy of lattice expansion
  • Computer graphics
  • Molecular dynamics
  • T site substitution
  • Titanosilicate-1

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Engineering(all)

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