Cu-doped ceria: Oxygen vacancy formation made easy
نویسندگان
چکیده
منابع مشابه
Oxygen vacancy formation energy in Pd-doped ceria: a DFT+U study.
Using the DFT+U method, i.e., first principles density functional theory calculations with the inclusion of on-site Coulomb interaction, the effects of Pd doping on the O vacancy formation energy (E(vac)) in CeO(2) has been studied. We find that E(vac) is lowered from 3.0 eV in undoped ceria to 0.6 eV in the Pd-doped compound. Much of this decrease can be attributed to emerging Pd-induced gap s...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2011
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2011.03.091