A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site

Authors

  • Taku Onishi,

    Corresponding author
    1. Department of Chemistry for Materials, Graduate School of Engineering, Mie University, 1577 Kurimamachiya-cho, Tsu, Mie 517-8507, Japan
    2. The Center of Ultimate Technology on Nano-Electronics, Mie University (MIE-CUTE), 1577 Kurimamachiya-cho, Tsu, Mie 517-8507, Japan
    3. Department of Chemistry, The Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, Postbox 1033, Blindern 0315 Oslo, Norway
    • Department of Chemistry for Materials, Graduate School of Engineering, Mie University, 1577 Kurimamachiya-cho, Tsu, Mie 517-8507, Japan
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  • Trygve Helgaker

    1. Department of Chemistry, The Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, Postbox 1033, Blindern 0315 Oslo, Norway
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Abstract

Hybrid Kohn–Sham calculations are performed to clarify the proton-conduction mechanism in Sc-doped SrTiO3 perovskite, from the viewpoint of energetics and bonding. The calculated potential energy curves are discussed and a molecular-orbital analysis performed. Much hydrogen can exist around doped scandium, where it is energetically stabilized. However, scandium-doping has no energetic advantage in the activation energy for proton-conduction. © 2012 Wiley Periodicals, Inc.

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