Location of the proton/deuteron sites in the novel protonic conductor Ba7Nb4MoO20
Proton conductors have attracted considerable interest thanks to their application as electrolytes in proton ceramic fuel cells (PCFCs). We have recently identified remarkable proton conductivity in Ba7Nb4MoO20, a cation-deficient hexagonal perovskite derivative with a hybrid structure composed by palmierite-like and 12R perovskite layers. Preliminary results from in-situ hydration studies with heavy water on the HRPD instrument at ISIS demonstrate that water molecules are incorporated into the intrinsic oxygen vacancies randomly distributed along the palmierite-like layer. However, the large degree of structural disorder and high mobility of the protonic defects does not allow the identification of equilibrium deuteron sites in the temperature range investigated (90 – 700 °C). In order to locate the deuteron sites, we propose to perform a neutron diffraction measurement on D2B at low temperature. Neutron data will be collected on a deuterated Ba7Nb4MoO20 · nD2O (n ≈ 0.8) sample at 290 K and at 10 K, so to freeze out the influence of phonon interactions and reduce the thermal factors, thus allowing the accurate determination of the deuteron positions within the crystal structure.
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FOP Sacha and RITTER Clemens. (2020). Location of the proton/deuteron sites in the novel protonic conductor Ba7Nb4MoO20. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.EASY-651
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