Quantum mechanical study of Ti/MgCl{sub 2}-supported Ziegler-Natta catalysts
- Royal Inst. of Great Britain, London (United Kingdom)
Quantum mechanical methods using a point-charge embedded cluster technique have been applied to the Ti/MgCl{sub 2}-supported Ziegler-Natta catalyst to investigate how different oxidation states of Ti(III and IV) and different surface structures of the {beta}-MgCl{sub 2} crystal ((100) and (110) planes) influence the geometries and energetics of (i) Ti complexes adsorbed on the surfaces of the {beta}-MgCl{sub 2} crystal and (ii) the precoordinated-ethylene Ti complexes adsorbed on the same surfaces. These calculations indicate that the Ti(III) complexes will be adsorbed on the surface of the (100) plane more strongly than those of Ti(IV). The authors also find that Ti(III) complexes bind more strongly to the (110) than to the (100) plane. Finally, comparison of the energies of precoordinated-ethylene Ti complexes adsorbed on the different surfaces suggests that the atomic arrangement of the surfaces of the {beta}-MgCl{sub 2} crystal is crucial in stabilising such surface complexes. 15 refs., 7 figs., 6 tabs.
- OSTI ID:
- 183482
- Journal Information:
- Journal of Catalysis, Journal Name: Journal of Catalysis Journal Issue: 1 Vol. 157; ISSN 0021-9517; ISSN JCTLA5
- Country of Publication:
- United States
- Language:
- English
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