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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...
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