Local Geometry and Energetics of Hydrogen in Orthorhombic SrZrO<SUB>3</SUB>

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  • Liu Yi
    Department of Materials Science and Engineering, Nagoya University
  • Yoshino Masahito
    Department of Materials Science and Engineering, Nagoya University
  • Tatsumi Kazuyoshi
    Department of Materials Science and Engineering, Kyoto University
  • Tanaka Isao
    Department of Materials Science and Engineering, Kyoto University
  • Morinaga Masahiko
    Department of Materials Science and Engineering, Nagoya University
  • Adachi Hirohiko
    Department of Materials Science and Engineering, Kyoto University

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  • Local Geometry and Energetics of Hydrogen in Orthorhombic SrZrO3

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Abstract

The local geometry around hydrogen and activation energies for hydrogen transfer in undoped, Y- and Al-doped SrZrO3 have been studied using the density functional theory under the generalized gradient approximation. It is shown that strong O–H bond is formed and orientated towards the outside of the ZrO6 octahedron in SrZrO3. The hydrogen tends to approach the dopant ion in the doped oxides. It is found that large local distortion is induced around hydrogen and dopant ion, and affects the activation energy of hydrogen transfer largely. The calculated activation energies are in agreement with the experimental values in the doped oxides.

Journal

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 46 (6), 1106-1111, 2005

    The Japan Institute of Metals and Materials

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