Structural properties of titanium sites in Ti-ZSM5

Andreas Jentys, C. Richard A. Catlow

Research output: Contribution to journalArticlepeer-review

83 Scopus citations

Abstract

The geometry of Ti sites in ZSM5 has been studied using defect energy minimisation techniques and quantum mechanical cluster calculations. We found an energetic preference for the substitution of Si by Ti at lattice T sites. The results also indicated that titanium oxide species would form in the channels at higher Ti concentrations.

Original languageEnglish
Pages (from-to)251-257
Number of pages7
JournalCatalysis Letters
Volume22
Issue number3
DOIs
StatePublished - Sep 1993
Externally publishedYes

Keywords

  • Ti-ZSM5
  • computer simulations

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