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Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 25: Oxide and Insulator Surfaces: Structure and Growth

O 25.3: Poster

Monday, March 7, 2016, 18:15–20:30, Poster E

Ab initio Raman-spectroscopic study on Ce-Zr-Oxides — •Marcel Giar, Michael Bachmann, Limei Chen, Peter J. Klar, and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-University, D-35392 Giessen, Germany

Mixed Zr-Ce-oxides may serve as oxygen-storing co-catalysts in automotive applications or as catalytically active species in oxidation reactions. Amongst these, κ-Ce2Zr2O8 is particularly known for its excellent oxygen storage capacity (OSC). This phase may be obtained from the so-called pyrochlore phase pyr-Ce2Zr2O7 by incorporating oxygen, thereby oxidizing Ce3+ to Ce4+. The underlying structural transition form the pyrochlore to the κ-phase is the key to understanding the superb OSC. Being very sensitive to structural differences, Raman spectroscopy is a well-suited method for investigating differences between crystal phases on a structural, electronic and vibrational level. Hence, in order to understand structural as well as electronic differences of both phases we calculate Raman susceptibilities and derived spectra based on DFT calculations. With our theoretical results we aim to interpret experimental Raman spectra.

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