IDEAS home Printed from https://ideas.repec.org/a/gam/jeners/v13y2020i18p4978-d417498.html
   My bibliography  Save this article

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

Author

Listed:
  • 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
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1996-1073/13/18/4978/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1996-1073/13/18/4978/
    Download Restriction: no
    ---><---

    References listed on IDEAS

    as
    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. 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.
    3. M. Armand & J.-M. Tarascon, 2008. "Building better batteries," Nature, Nature, vol. 451(7179), pages 652-657, February.
    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.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Navaratnarajah Kuganathan & Alexander Chroneos, 2020. "Lithium Storage in Nanoporous Complex Oxide 12CaO•7Al 2 O 3 (C12A7)," Energies, MDPI, vol. 13(7), pages 1-10, March.
    2. Mohammadmahdi Ghiji & Vasily Novozhilov & Khalid Moinuddin & Paul Joseph & Ian Burch & Brigitta Suendermann & Grant Gamble, 2020. "A Review of Lithium-Ion Battery Fire Suppression," Energies, MDPI, vol. 13(19), pages 1-30, October.
    3. Jun-Ping Hu & Hang Sheng & Qi Deng & Qiang Ma & Jun Liu & Xiong-Wei Wu & Jun-Jie Liu & Yu-Ping Wu, 2020. "High-Rate Layered Cathode of Lithium-Ion Batteries through Regulating Three-Dimensional Agglomerated Structure," Energies, MDPI, vol. 13(7), pages 1-12, April.
    4. Li, Qun & Yin, Longwei & Ma, Jingyun & Li, Zhaoqiang & Zhang, Zhiwei & Chen, Ailian & Li, Caixia, 2015. "Mesoporous silicon/carbon hybrids with ordered pore channel retention and tunable carbon incorporated content as high performance anode materials for lithium-ion batteries," Energy, Elsevier, vol. 85(C), pages 159-166.
    5. Yiding, Li & Wenwei, Wang & Cheng, Lin & Xiaoguang, Yang & Fenghao, Zuo, 2021. "A safety performance estimation model of lithium-ion batteries for electric vehicles under dynamic compression," Energy, Elsevier, vol. 215(PA).
    6. Chen, Dongfang & Pan, Lyuming & Pei, Pucheng & Huang, Shangwei & Ren, Peng & Song, Xin, 2021. "Carbon-coated oxygen vacancies-rich Co3O4 nanoarrays grow on nickel foam as efficient bifunctional electrocatalysts for rechargeable zinc-air batteries," Energy, Elsevier, vol. 224(C).
    7. Zhao, Bin, 2017. "Why will dominant alternative transportation fuels be liquid fuels, not electricity or hydrogen?," Energy Policy, Elsevier, vol. 108(C), pages 712-714.
    8. Ghosh, Sourav & Yadav, Sarita & Devi, Ambika & Thomas, Tiju, 2022. "Techno-economic understanding of Indian energy-storage market: A perspective on green materials-based supercapacitor technologies," Renewable and Sustainable Energy Reviews, Elsevier, vol. 161(C).
    9. Ziheng Zhang & Maxim Avdeev & Huaican Chen & Wen Yin & Wang Hay Kan & Guang He, 2022. "Lithiated Prussian blue analogues as positive electrode active materials for stable non-aqueous lithium-ion batteries," Nature Communications, Nature, vol. 13(1), pages 1-13, December.
    10. Zhi Chang & Huijun Yang & Xingyu Zhu & Ping He & Haoshen Zhou, 2022. "A stable quasi-solid electrolyte improves the safe operation of highly efficient lithium-metal pouch cells in harsh environments," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    11. Entwistle, Jake & Ge, Ruihuan & Pardikar, Kunal & Smith, Rachel & Cumming, Denis, 2022. "Carbon binder domain networks and electrical conductivity in lithium-ion battery electrodes: A critical review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 166(C).
    12. Yohwan Choi & Hongseok Kim, 2016. "Optimal Scheduling of Energy Storage System for Self-Sustainable Base Station Operation Considering Battery Wear-Out Cost," Energies, MDPI, vol. 9(6), pages 1-19, June.
    13. Jack E. N. Swallow & Michael W. Fraser & Nis-Julian H. Kneusels & Jodie F. Charlton & Christopher G. Sole & Conor M. E. Phelan & Erik Björklund & Peter Bencok & Carlos Escudero & Virginia Pérez-Dieste, 2022. "Revealing solid electrolyte interphase formation through interface-sensitive Operando X-ray absorption spectroscopy," Nature Communications, Nature, vol. 13(1), pages 1-14, December.
    14. Lili Zhang & Ning Zhang & Huishan Shang & Zhiyi Sun & Zihao Wei & Jingtao Wang & Yuanting Lei & Xiaochen Wang & Dan Wang & Yafei Zhao & Zhongti Sun & Fang Zhang & Xu Xiang & Bing Zhang & Wenxing Chen, 2024. "High-density asymmetric iron dual-atom sites for efficient and stable electrochemical water oxidation," Nature Communications, Nature, vol. 15(1), pages 1-13, December.
    15. Jiang, Zhuosheng & Zhai, Shengli & Huang, Mingzhi & Songsiriritthigul, Prayoon & Aung, Su Htike & Oo, Than Zaw & Luo, Min & Chen, Fuming, 2021. "3D carbon nanocones/metallic MoS2 nanosheet electrodes towards flexible supercapacitors for wearable electronics," Energy, Elsevier, vol. 227(C).
    16. Chao Wang & Ming Liu & Michel Thijs & Frans G. B. Ooms & Swapna Ganapathy & Marnix Wagemaker, 2021. "High dielectric barium titanate porous scaffold for efficient Li metal cycling in anode-free cells," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    17. Zheng, Menglian & Meinrenken, Christoph J. & Lackner, Klaus S., 2014. "Agent-based model for electricity consumption and storage to evaluate economic viability of tariff arbitrage for residential sector demand response," Applied Energy, Elsevier, vol. 126(C), pages 297-306.
    18. Navaratnarajah Kuganathan & Efstratia N. Sgourou & Yerassimos Panayiotatos & Alexander Chroneos, 2019. "Defect Process, Dopant Behaviour and Li Ion Mobility in the Li 2 MnO 3 Cathode Material," Energies, MDPI, vol. 12(7), pages 1-11, April.
    19. Ganesan Sriram & Mahaveer Kurkuri & Tae Hwan Oh, 2023. "Recent Trends in Highly Porous Structured Carbon Electrodes for Supercapacitor Applications: A Review," Energies, MDPI, vol. 16(12), pages 1-36, June.
    20. Choudhary, Ram Bilash & Ansari, Sarfaraz & Majumder, Mandira, 2021. "Recent advances on redox active composites of metal-organic framework and conducting polymers as pseudocapacitor electrode material," Renewable and Sustainable Energy Reviews, Elsevier, vol. 145(C).

    More about this item

    Keywords

    C12A7; S12A7; fuel cell; reduction; DFT; electride;
    All these keywords.

    JEL classification:

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jeners:v:13:y:2020:i:18:p:4978-:d:417498. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.