New Paper - "Peroxide defect formation in zirconate perovskites"

M.J.D. Rushton — Tue, 11 Nov 2014 11:23:32 GMT

Our paper is now available from the Journal of Materials Chemistry A site:

S.C. Middleburgh, I. Karatchevtseva, B.J. Kennedy, P.A. Burr, Z. Zhang, E. Reynolds Grimes, R.W. Grimes and G.R. Lumpkin, “Peroxide defect formation in zirconate perovskites”, Journal of Materials Chemistry A, (2014) doi:10.1039/C4TA02558J

In this paper we find a novel method for the accomodation of excess oxygen in ternary perovskite oxides. These materials are of high interest due to their proton conductivity and high temperature stability. For these properties, it is crucial to understand if the material may accomodate deviation from stoichiometry and what is the underlying mechanism. A peroxide substitution defects (i.e. two tightly bonded oxygen atoms replacing a single lattice oxigen) was predicted to be more favourable than conventional oxygen defects at low electron chemical potentials, as these can be accomodated without the need for a charge compensating species. In particular, for BeZrO₃ this has important implicaitons as it reduces the solution energy of excess oxygen down to near 0 eV. These predictions were confirmed by Raman spectroscopy of BaZrO₃ and SrZrO₃ that were treated with H₂O₂.

Atomistic Simulation Group (Posts about perovskites)

New Paper - "Peroxide defect formation in zirconate perovskites"