| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 50359 | Catalysis Communications | 2015 | 6 Pages |
•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.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide
