Role of the surface hydroxyl groups of modified titanium oxide in catalytic ethylene oxide hydration

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...

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Bibliographic Details
Published in:Kinetics and catalysis 2011-09, Vol.52 (5), p.659-671
Main Authors: Zavelev, D. E., Tsodikov, M. V., Zhidomirov, G. M., Kozlovskii, R. A.
Format: Article
Language:English
Subjects:
Catalysis
Chemistry
Chemistry and Materials Science
Physical Chemistry
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Summary: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.
ISSN:0023-1584
1608-3210
DOI:10.1134/S0023158411050193