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To get insight into the catalysis effect of Fe doping in the CeO 2 , the structures and electronic properties of Fe-doped CeO 2 (111), and CO adsorption on the Ce 0.92 Fe 0.08 O 2 (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...
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