Topics in Catalysis

, Volume 9, Issue 3–4, pp 235–250 | Cite as

A density functional study of Ti/MgCl 2 -supported Ziegler–Natta catalysts

  • Julian D. Gale
  • C. Richard A. Catlow
  • Michael J. Gillan


Total energy pseudopotential calculations have been used to examine the adsorption of TiCl4 at both the 110 and 100 surfaces of magnesium chloride. Titanium(IV) chloride is found to bind most strongly on the 100 surface resulting in the formation of a complex with approximately trigonal bipyramidal coordination of titanium, which will dissociate to form TiCl 3 + and Cl with an energy of 127.7 kJ mol−1. Cluster calculations indicate that this site only weakly binds ethene, but does catalyse the formation of C–C bonds with an activation energy consistent with experimental estimates.

Ziegler–Natta density functional theory adsorption polymerisation 


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Copyright information

© Kluwer Academic Publishers 1999

Authors and Affiliations

  • Julian D. Gale
    • 1
  • C. Richard A. Catlow
    • 2
  • Michael J. Gillan
    • 3
  1. 1.Department of ChemistryImperial College of Science, Technology and MedicineSouth KensingtonUK
  2. 2.Davy-Faraday Laboratory, The Royal Institution of Great BritainLondonUK
  3. 3.Department of Physics and AstronomyUniversity College LondonLondonUK

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