A Density Functional Theory Study of Self-Regenerating Catalysts LaFe1鈥?i>xMxO3鈥?i>y (M = Pd, Rh, Pt)
详细信息 查看全文
- 作者：Ikutaro Hamada ; Akifumi Uozumi ; Yoshitada Morikawa ; Akira Yanase ; Hiroshi Katayama-Yoshida
- 刊名：Journal of the American Chemical Society
- 出版年：2011
- 出版时间：November 23, 2011
- 年：2011
- 卷：133
- 期：46
- 页码：18506-18509
- 全文大小：944K
- 年卷期：v.133,no.46(November 23, 2011)
- ISSN：1520-5126
文摘
Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFe1鈥?i>xMxO3 (M = Pd, Rh, Pt) perovskite catalyst surfaces. It was found that the surface segregation of Pd and Pt is significantly stabilized by the introduction of O vacancies, whereas the solid-solution phase is favorable for Rh, suggesting an important role of O vacancies in the self-regeneration of Pd and Pt. On the basis of the results, we propose a possible scenario for the self-regeneration of the precious metal in the perovskite catalyst.