Density functional theory calculations are used to investigate the energetic landscape of the perovskite BaCe1-xPdxO3-y (BCP).  BCP catalyzes oxidation with low light-off temperature, and it reversibly incorporates Pd, making this oxide an �intelligent catalyst�. In this work, we find that oxygen vacancies are much more stable in BCP than in pure BaCeO3�their oxygen vacancy formation energies differ by 1.7 eV (x = 0.03).  The nudged elastic band (NEB) method is applied to construct a viable oxygen diffusion mechanism in BCP from multiple labile oxygen migrations.  Preliminary NEB calculations for BCP (x = 0.125) show that the activation barrier to move the initial oxygen vacancy adjacent to Pd is ~1 eV.  The vacancy is effectively trapped adjacent to Pd.  BCP systems with varying oxygen vacancy configurations and Pd concentrations are further studied with NEB in order to propose an oxygen diffusion mechanism.

Computational study of Pd-doped BaCeO<sub>3</sub> for intelligent catalysis applications

244th National Meeting (2012)

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Computational study of Pd-doped BaCeO3 for intelligent catalysis applications

Computational study of Pd-doped BaCeO₃ for intelligent catalysis applications