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First-principles calculations were performed to investigate the effect of Pd concentration and oxygen vacancies on the stability of Pd at LaFeO 3  surfaces. We found a much stronger tendency of Pd to segregate by taking the aggregation of Pd at LaFe 1- x  Pd  x  O 3- y   surfaces into consideration, resulting in a pair of Pd-Pd around a vacancy. Moreover, we predicted that one oxygen-vacancy-containing FeO 2 -terminated surfaces would be stable at high temperatures by comparing the stability of LaFe 1- x  Pd  x  O 3- 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.

First-principles investigation on the segregation of Pd at LaFe1-xPd x O3-y surfaces