Water鈥揋as Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface
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- 作者：Salai Cheettu Ammal ; Andreas Heyden
- 刊名：ACS Catalysis
- 出版年：2014
- 出版时间：October 3, 2014
- 年：2014
- 卷：4
- 期：10
- 页码：3654-3662
- 全文大小：493K
- ISSN：2155-5435
文摘
The redox and associative carboxyl pathways of the water鈥揼as shift reaction have been investigated at a corner Pt site of the Pt/TiO2 (110) interface using density functional theory and microkinetic modeling techniques. Overall rates calculated from the microkinetic model suggest that the redox pathway dominates in the temperature range of 473鈥?73 K and that the oxygen vacancy structure plays a critical role in dissociating H2O. Because of the strong adsorption of CO at the corner Pt atoms, these sites are less active than the edge Pt sites at low temperatures; however, the activity of corner atoms becomes higher above 573 K. The CO adsorption strength and the ability to dissociate H2O are the two main factors that determine the activity of a particular site or catalyst for the water鈥揼as shift reaction.