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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology pp 233–248Cite as

A Theoretical Study on Proton Conduction Mechanism in BaZrO3 Perovskite

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Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 27))

Abstract

Hybrid Kohn-Sham calculations were performed to clarify the proton conduction mechanism in BaZrO3 perovskite, from the viewpoint of energetics and bonding. The calculated activation energy for proton conduction was much larger than the experimental one. It is because O–H covalent bonding formation affects the low-frequency real part in AC impedance spectra. The higher proton conductivity in wet condition is derived from “proton pumping effect”. We concluded that N-doping at oxygen site enhances the proton conductivity, due to the existence of much hydrogen atoms. We also investigated hydrogen defect around zirconium vacancy.

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Acknowledgements

This work was partially supported by The Norwegian Research Council through the CoE Centre for Theoretical and Computational Chemistry (Grant No. 179568/V30).

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Authors and Affiliations

  1. Department of Chemistry for Materials, Graduate School of Engineering, Mie University, 1577 Kurimamachiya-cho, Tsu, Mie, 517-8507, Japan

    Taku Onishi

  2. The Center of Ultimate Technology on Nano-Electronics, Mie University (MIE-CUTE), 1577 Kurimamachiya-cho, Tsu, Mie, 517-8507, Japan

    Taku Onishi

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

    Taku Onishi & Trygve Helgaker

Authors
  1. Taku Onishi
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  2. Trygve Helgaker
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Corresponding author

Correspondence to Taku Onishi .

Editor information

Editors and Affiliations

  1. Department of Physical Chemistry, Åbo Akademi University, Turku, Finland

    Matti Hotokka

  2. Uppsala University Department of Quantum Chemistry, Uppsala, Sweden

    Erkki J. Brändas

  3. Laboratoire de Chimie Physique, Paris, France

    Jean Maruani

  4. Instituto de Física Fundamental, CSIC, Madrid, Spain

    Gerardo Delgado-Barrio

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Onishi, T., Helgaker, T. (2013). A Theoretical Study on Proton Conduction Mechanism in BaZrO3 Perovskite. In: Hotokka, M., Brändas, E., Maruani, J., Delgado-Barrio, G. (eds) Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology. Progress in Theoretical Chemistry and Physics, vol 27. Springer, Cham. https://doi.org/10.1007/978-3-319-01529-3_14

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