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-...

The ‘intelligent catalyst’ concept, involving cyclical movement of precious metal atoms in and out of a perovskite oxide lattice, was proposed by Nishihata et al. in 2002, and the precious metal atom (Pd) was then believed to occupy the B site in the perovskite (LaFeO3) lattice, based on X-ray anomalous diffraction measurements [1]. Since then, B site occupancy has generally been assumed for al...

Incorporating mixed oxygen-ion-electron conducting (MIEC) cathode materials is a promising strategy to make intermediate-temperature solid oxide fuel cells (IT-SOFCs) viable; however, a lack of fundamental understanding of oxygen transport in these materials limits their development. Density functional theory plus U (DFT+U) calculations are used to investigate how the Sr concentration affects t...