A density functional theory study of self-regenerating catalysts LaFe(1-x)M(x)O(3-y) (M = Pd, Rh, Pt).
Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFe(1-x)M(x)O(3) (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.
WPI-Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan. ikutaro@wpi-aimr.tohoku.ac.jp
Ikutaro
I
Hamada
Akifumi
A
Uozumi
Yoshitada
Y
Morikawa
Akira
A
Yanase
Hiroshi
H
Katayama-Yoshida