Abstract
A quantum-chemical study of the mechanism of ethylene oxide hydration on titanium oxide (anatase) modified with phosphorus additives was performed. It was demonstrated that the hydroxyl groups of the anatase surface are of importance for the activation interaction of ethylene oxide with the catalyst surface. The activation of the ethylene oxide molecule and proton transfer occur with the participation of these hydroxyl groups. It was found that the modification of the titanium oxide surface with phosphorus additives plays a crucial role in proton transfer.
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