They also proposed a scenario that perovskite containing precious metal is calcined during the catalyst preparation step at 1,073 K for 2 h in air, and then VOs are produced that enhance Pd segregation, resulting

in a LaPdO3-y layer that eventually forms close to the surface. The LaPdO3-y layer in the vicinity of the surface promotes efficient switching between Pd metal particles under reductive conditions and the dissolved state of Pd in the LaFe1-x Pd x O3 perovskite lattice under oxidative conditions. Therefore, the LaPdO3-y layers formed in the vicinity of the oxide surface play a key role in the self-regenerative function. Almost simultaneously, transmission electron microscopy observations [11] of atomic-scale processes in Pd-LFO catalysts have demonstrated that redox reactions between cancer metabolism inhibitor the formation of Pd particles on the Pd-LFO surface under reducing conditions and the dissolution of Pd particles into LFO under oxidizing conditions take place in spatially-limited areas, especially in the proximity of oxide surfaces, indicating strong interactions between Pd and oxide surfaces. Katz’s results also provided strong support for the mechanism proposed by Hamada et al. However, the stability of the LaPdO3-y layer and the mechanism for Pd leaving the LaPdO3-y layer have not been discussed in selleck products detail. The interaction between Pd atoms in the perovskite host is especially

important considering the possibility of nanoscale spinodal decomposition as pointed out

by Kizaki et al. [12]. Therefore, we systemically studied the relative stability of the Pd m VOn -containing surfaces (m =1 and 2 and n =0, 1, and 2) in our present work to investigate possible phases appearing in steps to prepare catalysts at high temperature in air. Methods Model and computation We have calculated the lattice constants [13] of LFO and the segregation tendency of Pd at two terminations of the perovskite surfaces with and without VO by using state [14, 15] and quantum ESPRESSO (QE) [16] codes. We found that both state and QE codes yielded the similar bulk lattice constants and caused the segregation behavior of Pd, which was a strong indication that both codes could admirably describe the properties Molecular motor of Pd incorporated in the LaFe1-x Pd x O3-y surfaces. Here, we employed the state code to do the first-principles calculations. The ion-electron interactions were described using ultrasoft pseudopotentials [17], and the exchange and correlation potential was represented by a generalized gradient approximation (GGA) in the Perdew-Burke-Ernzerhof formula [18]. DFT calculations with Hubbard correction (DFT+U) are known to correct the bandgap and magnetic moment in local-density approximation and generalized gradient approximation calculations. This method can yield reasonable agreement with the experimental results. We omitted DFT+U from this work because Hamada et al.