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Catalysis Letters

, Volume 22, Issue 3, pp 251–257 | Cite as

Structural properties of titanium sites in Ti-ZSM5

  • Andreas Jentys
  • C. Richard A. Catlow
Article

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.

Keywords

Ti-ZSM5 computer simulations 

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Copyright information

© J.C. Baltzer AG, Science Publishers 1993

Authors and Affiliations

  • Andreas Jentys
    • 1
  • C. Richard A. Catlow
    • 1
  1. 1.Davy-Faraday LaboratoryThe Royal Institution of Great BritainLondonUK

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