Thermodynamical stability and electronic structure of a perovskite-type hydride, NaMgH3

Thermodynamical stability and electronic structure of a perovskite-type hydride, NaMgH3, exhibiting reversible decomposition and recombination reactions, were studied experimentally. NaMgH3 decomposes in two steps accompanying hydrogen desorption reactions, and the enthalpy change (DeltaH) and the e...

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Published in:Journal of alloys and compounds 2007-10, Vol.446-447, p.162-165
Main Authors: Ikeda, K., Kato, S., Shinzato, Y., Okuda, N., Nakamori, Y., Kitano, A., Yukawa, H., Morinaga, M., Orimo, S.
Format: Article
Language:English
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Summary:Thermodynamical stability and electronic structure of a perovskite-type hydride, NaMgH3, exhibiting reversible decomposition and recombination reactions, were studied experimentally. NaMgH3 decomposes in two steps accompanying hydrogen desorption reactions, and the enthalpy change (DeltaH) and the entropy change (DeltaS) are calculated to be DeltaH(1)=-93.9(6)kJ/molH2 and DeltaS(1)=-116.2(9)J/KmolH2 for the first step, and DeltaH(2)=-102.2(4)kJ/molH2 and DeltaS(2)=-125.9(6) J/KmolH2 for the second step, respectively. Maximum entropy method (MEM)/Rietveld analysis of synchrotron X-ray diffraction profiles indicated that NaMgH3 contains two hydrogen anions at the different occupation sites.
ISSN:0925-8388
DOI:10.1016/j.jallcom.2007.03.093