Abstract
The redox and associative mechanisms for the low-temperature water–gas shift (WGS) reaction on Au/TiO2 catalysts are thoroughly examined by density functional theory calculations and microkinetic studies. For the redox mechanism, we have observed that the presence of a gold cluster and extra oxygen vacancies on a TiO2 surface is vital for the WGS reaction, especially for the process of H2 release. For the associative mechanism via intermediate species, it is very hard for COOH to be generated in the WGS reaction. HCOO could be generated, while HCOO should only be a product of side reactions because of the difficulty in H2 release. The present results indicate that the WGS reaction on Au/TiO2 catalysts can be well explained by the redox mechanism. The present understanding of the mechanism should open a new door for catalyst design in WGS reactions.
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