Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 22, Pages 12178-12187Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b02400
Keywords
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Funding
- Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) [19001005]
- MEXT [25246003]
- MEXT
- Japan Science and Technology Agency (JST), Core Research for Evolutional Science and Technology (CREST)
- Natural Science Foundation of Hebei Province [B2017203113]
- Grants-in-Aid for Scientific Research [16H02074, 19001005] Funding Source: KAKEN
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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 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/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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