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2017•The Journal of Physical Chemistry CRequires access

Reaction Mechanism of the Low-Temperature Water–Gas Shift Reaction on Au/TiO2 Catalysts

Keju Sun, Masanori Kohyama, Shingo Tanaka, Seiji Takeda

Open publisher page 75 citations

Abstract

The redox and associative mechanisms for the low-temperature water–gas shift (WGS) reaction on Au/TiO 2 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 TiO 2 surface is vital for the WGS reaction, especially for the process of H 2 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 H 2 release. The present results indicate that the WGS reaction on Au/TiO 2 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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What this paper is about

The redox and associative mechanisms for the low-temperature water–gas shift (WGS) reaction on Au/TiO 2 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 TiO 2 surface is vital for the WGS reaction, especially for the process of H 2 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 H 2 release. The present results indicate that the WGS reaction on Au/TiO 2 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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Available abstract

The redox and associative mechanisms for the low-temperature water–gas shift (WGS) reaction on Au/TiO 2 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 TiO 2 surface is vital for the WGS reaction, especially for the process of H 2 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 H 2 release. The present results indicate that the WGS reaction on Au/TiO 2 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.

Key concepts: Water-gas shift reaction, Associative substitution, Catalysis, Redox, Chemistry, Reaction mechanism, Density functional theory, Mechanism (biology)

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