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Mayenite Electrides and Their Doped Forms for Oxygen Reduction Reaction in Solid Oxide Fuel Cells

Author

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  • Navaratnarajah Kuganathan

    (Department of Materials, Imperial College London, London SW7 2AZ, UK
    Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK)

  • Ruslan V. Vovk

    (Physics Department, V. Karazin Kharkiv National University, Svobody Sq. 4, 61077 Kharkiv, Ukraine)

  • Alexander Chroneos

    (Department of Materials, Imperial College London, London SW7 2AZ, UK
    Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UK)

Abstract

The oxygen reduction reaction is an important reaction at the cathode in solid oxide fuel cells. Materials that exhibit high chemical and mechanical stability, high ionic and electronic conductivity, and are non-toxic are of great interest as cathodes for the reduction of oxygen. Here, we use density functional theory simulations to examine the efficacy of 12CaO·7Al 2 O 3 and 12SrO·7Al 2 O 3 electrides and their doped forms for the conversion of O 2 gas to form O 2− in their nanocages via encapsulation. Calculations show that encapsulation is exoergic in the un-doped electrides, and the formation of O 2− is confirmed by the charge analysis. A stronger encapsulation is noted for C12A7 electride than the S12A7 electride. The C12A7 electride doped with B or Ga also exhibits exoergic encapsulation, but its encapsulation energy is slightly lower than that calculated for the un-doped C12A7 electride. There is an enhancement in the encapsulation for the S12A7 electride doped with B compared to its un-doped form. Doping of Ga in S12A7 electride exhibits only a very small change in the encapsulation with respect to its un-doped form. The present results can be of interest in the design of cathode material for solid oxide fuel cells.

Suggested Citation

  • Navaratnarajah Kuganathan & Ruslan V. Vovk & Alexander Chroneos, 2020. "Mayenite Electrides and Their Doped Forms for Oxygen Reduction Reaction in Solid Oxide Fuel Cells," Energies, MDPI, vol. 13(18), pages 1-14, September.
    • Handle: RePEc:gam:jeners:v:13:y:2020:i:18:p:4978-:d:417498
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    References listed on IDEAS

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    1. Muzaffar, Aqib & Ahamed, M. Basheer & Deshmukh, Kalim & Thirumalai, Jagannathan, 2019. "A review on recent advances in hybrid supercapacitors: Design, fabrication and applications," Renewable and Sustainable Energy Reviews, Elsevier, vol. 101(C), pages 123-145.
    2. M. Armand & J.-M. Tarascon, 2008. "Building better batteries," Nature, Nature, vol. 451(7179), pages 652-657, February.
    3. Masaaki Kitano & Shinji Kanbara & Yasunori Inoue & Navaratnarajah Kuganathan & Peter V. Sushko & Toshiharu Yokoyama & Michikazu Hara & Hideo Hosono, 2015. "Electride support boosts nitrogen dissociation over ruthenium catalyst and shifts the bottleneck in ammonia synthesis," Nature Communications, Nature, vol. 6(1), pages 1-9, November.
    4. Yoshitake Toda & Hiroyuki Hirayama & Navaratnarajah Kuganathan & Antonio Torrisi & Peter V. Sushko & Hideo Hosono, 2013. "Activation and splitting of carbon dioxide on the surface of an inorganic electride material," Nature Communications, Nature, vol. 4(1), pages 1-8, December.
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    Keywords

    C12A7; S12A7; fuel cell; reduction; DFT; electride;
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