Structural and electronic properties of NM-doped ceria (NM = Pt, Rh): a first-principles study
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 3, 035210- p.Article in journal (Refereed) Published
The effects of noble metal (NM) dopants (NM = Pt, Rh) on the structural and electronic properties of ceria are studied using a density functional theory (DFT) method, with the inclusion of on-site Coulomb interaction (DFT + U). It is found that these NM dopants give rise to large perturbations of the atomic and electronic structures of ceria and induce metal-induced gap states at the Fermi level suitable for accommodating extra electrons, thereby lowering the reduction energy of ceria and making the NM-doped cerias more reducible than pure ceria. This mechanism for facilitating the reduction of ceria is different from that of Zr-doped ceria where the increased reducibility is largely due to the structural distortions and not to electronic modifications.
Place, publisher, year, edition, pages
2008. Vol. 20, no 3, 035210- p.
Research subject Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-108235DOI: 10.1088/0953-8984/20/03/035210ISI: 000252922900020OAI: oai:DiVA.org:uu-108235DiVA: diva2:234638