Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2015-03-10

Journal: CATALYSIS COMMUNICATIONS

Included Journals: EI、SCIE

Volume: 63

Issue: ,SI

Page Number: 35-40

ISSN: 1566-7367

Key Words: Fe-doped ceria; CO molecule; DFF plus U; Geometry structure; Electronic structure

Abstract: 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.