期刊
ACS CATALYSIS
卷 4, 期 10, 页码 3654-3662出版社
AMER CHEMICAL SOC
DOI: 10.1021/cs5009706
关键词
water-gas shift reaction; microkinetic modeling; interface catalysis; corner Pt atoms; DFT
资金
- National Science Foundation [CBET-0932991, CBET-1254352]
- Texas Advanced Computing Center (TACC) [TG-CTS090100]
- EMSL, located at Pacific Northwest National Laboratory [47447]
- Directorate For Engineering [1254352] Funding Source: National Science Foundation
The redox and associative carboxyl pathways of the water gas 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 473-673 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 gas shift reaction.
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