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The Application of Computational Thermodynamics to the Cathode-Electrolyte in Solid Oxide Fuel Cells

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Nanostructured Materials for Next-Generation Energy Storage and Conversion

Abstract

The fundamentals of solid oxide fuel cell (SOFC) and computational thermodynamics, using the CALPHAD (CALculation of PHAse Diagrams) approach, are reviewed in this chapter. The thermodynamic database development for perovskites and fluorites is especially discussed. In addition, the application of computational thermodynamics to the cathode and electrolyte of SOFC is also discussed in detail including the defect chemistry and quantitative Brouwer diagrams, electronic and ionic conductivity, cathode-electrolyte triple phase boundary (TPB) stability, thermomechanical properties of perovskite cathode, the effect of gas impurities like CO2 to the phase stability of cathode, and phase diagram development for nano (n-)yttria-stabilized zirconia (YSZ) particles.

Author Contribution

Author YZ is in charge of the cathode-electrolyte inter-reaction and the overall SOFC thermodynamic investigations. Author MY was in charge of the LaCoO3 perovskite thermodynamic database development. Author SD was in charge of the CO2’s effect to the cathode (LSM and LSCF), the electronic conductivity prediction for LSM, and the thermomechanical property prediction for LSM. Author MA was in charge of the ionic conductivity prediction for YSZ and the phase diagram development for the nano n-YSZ particles. The authors further acknowledge that there is no financial relationship with the editors or publisher and have contributed original work in this chapter, other than what acknowledged or appropriately cited with copyright permission. The authors compiled this chapter based on their previous publications, “La0.6Sr0.4Co0.2Fe0.8O3 ± δ–CO2–O2 system for application in solid oxide fuel cells,” Journal of Power Sources; “Phase diagram for a nano-yttria-stabilized zirconia system,” RSC Advances; “Weight loss mechanism of (La0.8Sr0.2)0.98MnO3 ± δ during thermal cycles,” Ceramic Engineering; and “Quantitative defect chemistry analysis and electronic conductivity prediction of La0.8Sr0.2MnO3 ± δ perovskite,” Journal of the Electrochemical Society. Information was also adapted from “Defect analysis and thermodynamic modeling of LaCoO3 − δ,” Solid State Ionics.

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Acknowledgments

This work is partially supported by the start-up funding from Florida International University for Dr. Yu Zhong and also the grant from the American Chemical Society Petroleum Research Fund (PRF#54190-DNI10). The Doctoral Evidence Acquisition (DEA) Fellowship from the graduate school of Florida International University is also appreciated for the financial support for Ms. Shadi Darvish and Mr. Mohammad Asadikiya. The authors also gratefully acknowledge the helpful comments and suggestions of the reviewers, which have improved the presentation.

Author information

Authors and Affiliations

  1. Department of Mechanical and Materials Engineering, Florida International University, Miami, FL, USA

    Shadi Darvish, Mohammad Asadikiya & Yu Zhong

  2. Center for the Study of Matter at Extreme Conditions (CeSMEC), Florida International University, Miami, FL, USA

    Shadi Darvish, Mohammad Asadikiya & Yu Zhong

  3. H.C. Starck Inc., Newton, MA, USA

    Mei Yang

  4. Mechanical Engineering Department, Worcester Polytechnic Institute, Worcester, MA, USA

    Yu Zhong

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  1. Shadi Darvish
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  2. Mohammad Asadikiya
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  4. Yu Zhong
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Correspondence to Yu Zhong .

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Editors and Affiliations

  1. Beijing Key Laboratory for Catalysis and Separation, Department of Chemistry and Chemical Engineering College of Environmental and Energy Engineering, Beijing University of Technology, Beijing, China

    Fan Li

  2. Department of Chemistry, Texas A&M University-Kingsville, Kingsville, TX, USA

    Sajid Bashir

  3. Department of Chemistry, Texas A&M University-Kingsville, Kingsville, TX, USA

    Jingbo Louise Liu

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Darvish, S., Asadikiya, M., Yang, M., Zhong, Y. (2018). The Application of Computational Thermodynamics to the Cathode-Electrolyte in Solid Oxide Fuel Cells. In: Li, F., Bashir, S., Liu, J. (eds) Nanostructured Materials for Next-Generation Energy Storage and Conversion. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-56364-9_10

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