Quantum mechanical study of Ti/MgCl{sub 2}-supported Ziegler-Natta catalysts

Journal Article · Wed Nov 01 00:00:00 EST 1995 · Journal of Catalysis

DOI:https://doi.org/10.1006/jcat.1995.1275· OSTI ID:183482

Lin, J S; Catlow, C R.A. ^[1]

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1. 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, Vol. 157, Issue 1; Other Information: PBD: Nov 1995
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
02 PETROLEUM
TITANIUM COMPLEXES
ADSORPTION
MAGNESIUM CHLORIDES
SORPTIVE PROPERTIES
CATALYST SUPPORTS
CATALYSTS
ZIEGLER CATALYST
ELECTRONIC STRUCTURE
VALENCE
MILLER INDICES
ORGANOMETALLIC COMPOUNDS