A Density Functional Theory Study of Self-Regenerating Catalysts LaFe1-xMxO3-y (M = Pd, Rh, Pt)

被引：100

作者：

Hamada, Ikutaro ^{[1
]}

Uozumi, Akifumi ^{[2
]}

Morikawa, Yoshitada ^{[3
]}

Yanase, Akira ^{[2
]}

Katayama-Yoshida, Hiroshi ^{[4
]}

机构：

[1] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan

[3] Osaka Univ, Dept Precis Sci & Technol, Grad Sch Engn, Suita, Osaka 5650871, Japan

[4] Osaka Univ, Dept Mat Engn Sci, Grad Sch Engn Sci, Toyonaka, Osaka 5608531, Japan

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2011年 / 133卷 / 46期

关键词：

AUTOMOTIVE-EMISSIONS CONTROL;

D O I：

10.1021/ja110302t

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFe1-xMxO3 (M = Pd, Rh, Pt) perovsldte 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 0 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.

引用

页码：18506 / 18509

页数：4

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