6. Energy Conversion: Solid Oxide Fuel Cells: First-Principles Modeling of Elementary Processes

  1. Aron Walsh4,
  2. Alexey A. Sokol5 and
  3. C. Richard A. Catlow6
  1. E.A. Kotomin1,2,
  2. R. Merkle1,
  3. Y. A. Mastrikov2,3,
  4. M.M. Kuklja3 and
  5. J. Maier1

Published Online: 25 APR 2013

DOI: 10.1002/9781118551462.ch6

Computational Approaches to Energy Materials

Computational Approaches to Energy Materials

How to Cite

Kotomin, E.A., Merkle, R., Mastrikov, Y. A., Kuklja, M.M. and Maier, J. (2013) Energy Conversion: Solid Oxide Fuel Cells: First-Principles Modeling of Elementary Processes, in Computational Approaches to Energy Materials (eds A. Walsh, A. A. Sokol and C. R. A. Catlow), John Wiley & Sons Ltd, Oxford, UK. doi: 10.1002/9781118551462.ch6

Editor Information

  1. 4

    Department of Chemistry, University of Bath, UK

  2. 5

    Department of Chemistry, University College London, UK

  3. 6

    Department of Chemistry, University College London, UK

Author Information

  1. 1

    Max Planck Institute for Solid State Research, Stuttgart, Germany

  2. 2

    Institute for Solid State Physics, University of Latvia, Riga, Latvia

  3. 3

    Materials Science and Engineering Department, University of Maryland, College Park, USA

Publication History

  1. Published Online: 25 APR 2013
  2. Published Print: 14 APR 2013

ISBN Information

Print ISBN: 9781119950936

Online ISBN: 9781118551462

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Keywords:

  • cathode materials;
  • density functional theory (DFT) methods;
  • electrolytes;
  • solid oxide fuel cells (SOFCs)

Summary

This chapter focuses on key solid oxide fuel cell (SOFC) topics, such as stable surface terminations, bulk and surface point defect formation and migration energetics, and in particular the mechanism of the oxygen incorporation surface reaction mainly based on the results of studies obtained in the authors' research groups. Other topics, such as the effect of strain on defect mobility and ab initio treatments of grain boundaries, are discussed on the basis of recent results from literature. Experimental studies are cited when necessary for the comparison with the theoretical findings. The chapter exemplarily illustrates the range and scope of contemporary methods based on density functional theory (DFT) methods in materials research. Finally, the authors present a brief discussion on transport in the electrolyte and fuel reduction at the anode.