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Effects of Fe doping on oxygen vacancy formation and CO adsorption and oxidation at the ceria(111) surface

Paper ID Volume ID Publish Year Pages File Format Full-Text
50359 46792 2015 6 PDF Available
Title
Effects of Fe doping on oxygen vacancy formation and CO adsorption and oxidation at the ceria(111) surface
Abstract

•After Fe doping, the oxygen vacancy formation energy of the doped ceria(111) is reduced.•The Fe dopant induces large perturbation on the geometric and electronic structure of Ce0.92 Fe0.08O2 (111) surface.•The Fe dopant facilitates the formation of surface oxygen vacancies and enhances the reaction of CO on the surface.•On the Fe doped ceria(111) surface two types of adsorption of CO molecule are found: physisorbed CO and formed CO2.

To get insight into the catalysis effect of Fe doping in the CeO2, the structures and electronic properties of Fe-doped CeO2(111), and CO adsorption on the Ce0.92 Fe0.08O2(111) surface are investigated by using the DFT + U method. The oxygen vacancy formation energy of the Fe-doped ceria(111) is reduced and the Fe dopant tends to be the center of oxygen vacancy clusters. On the Ce0.92 Fe0.08O2(111) surface two types of adsorption of CO are found: physisorbed CO and formed CO2. For the former, the molecule remains intact and for the latter, a CO2 molecule releases and an oxygen vacancy forms on the surface.

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Keywords
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Effects of Fe doping on oxygen vacancy formation and CO adsorption and oxidation at the ceria(111) surface
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 63, 10 March 2015, Pages 35–40
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us