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Issue 38, 2014
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Peroxide defect formation in zirconate perovskites

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Abstract

Atomic scale modelling suggests that excess oxygen can be accommodated in the group II perovskite zirconates by the formation of peroxide ion defects. This is unprecedented given the lack of charge compensating defects required for standard excess oxygen accommodation. The solution energy of O2 was predicted to be close to zero for BaZrO3, accommodating the peroxide ion defect more easily than in SrZrO3 or CaZrO3. This was experimentally examined by exposing SrZrO3 and BaZrO3 to hydrogen peroxide solution and then carrying out Raman spectroscopy measurements to look for a peak indicative of peroxide ions. A peak was observed at ∼1000 cm−1 in both compositions, suggesting the theoretically predicted peroxide ion is present.

Graphical abstract: Peroxide defect formation in zirconate perovskites

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Publication details

The article was received on 22 May 2014, accepted on 02 Aug 2014 and first published on 06 Aug 2014


Article type: Paper
DOI: 10.1039/C4TA02558J
Author version available: Download Author version (PDF)
Citation: J. Mater. Chem. A, 2014,2, 15883-15888
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    Peroxide defect formation in zirconate perovskites

    S. C. Middleburgh, I. Karatchevtseva, B. J. Kennedy, P. A. Burr, Z. Zhang, E. Reynolds, R. W. Grimes and G. R. Lumpkin, J. Mater. Chem. A, 2014, 2, 15883
    DOI: 10.1039/C4TA02558J

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