点击次数：

论文类型：期刊论文

发表时间：2015-03-10

发表刊物：CATALYSIS COMMUNICATIONS

收录刊物：SCIE、EI

卷号：63

期号：,SI

页面范围：35-40

ISSN号：1566-7367

关键字：Fe-doped ceria; CO molecule; DFF plus U; Geometry structure; Electronic structure

摘要：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 Ce-0.92 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 Ce-0.92 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. (C) 2014 Elsevier B.V. All rights reserved.