title: First-principles investigation on the segregation of Pd at LaFe1-xPdxO3-y surfaces.
abstract: First-principles calculations were performed to investigate the effect of Pd concentration and oxygen vacancies on the stability of Pd at LaFeO3 surfaces. We found a much stronger tendency of Pd to segregate by taking the aggregation of Pd at LaFe1-xPdxO3-y surfaces into consideration, resulting in a pair of Pd-Pd around a vacancy. Moreover, we predicted that one oxygen-vacancy-containing FeO2-terminated surfaces would be stable at high temperatures by comparing the stability of LaFe1-xPdxO3-y surfaces, which further supports our previous conclusion that a Pd-containing perovskite catalyst should be calcined at 1,073 K or higher temperatures in air to enhance the segregation of Pd in the vicinity of surfaces to rapidly transform the Pd catalyst from oxidized to reduced states on the perovskite support.
authors: Division of Precision Science & Technology and Applied Physics, Graduate School of Engineering, Osaka University, 2-1, Yamada-okaSuita, Osaka 565-0871, Japan. morikawa@prec.eng.osaka-u.ac.jp.
authors: Zhi-Xue
authors: ZX
authors: Tian
authors: Akifumi
authors: A
authors: Uozumi
authors: Ikutaro
authors: I
authors: Hamada
authors: Susumu
authors: S
authors: Yanagisawa
authors: Hidetoshi
authors: H
authors: Kizaki
authors: Kouji
authors: K
authors: Inagaki
authors: Yoshitada
authors: Y
authors: Morikawa
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