Electrode kinetics in solid oxide fuel cells are intensively studied to realize the highly efficient system in small- and large-scale applications. As the understandings become deeper, it is important to understand the atomistic-level kinetics of the electrode catalysis as well as to understand the essential nature of catalyst properties. Thus the application of computational chemistry to this issue will be an effective and important option. The author’s research group has theoretically investigated the oxygen reduction reaction kinetics over La_1-xSr_xCoO_3-δ cathode by using density functional theory method and the Ni-YSZ anode by using both density functional theory method [2] and a microkinetic simulation [3]

State-of-the-art results will be introduced in the presentation.

Acknowledgements

Activities of INAMORI Frontier Research Center is supported by Kyocera Co. Ltd. The part of the research is supported by CREST, Japan Science and Technology Agency.

References

[1] T. Ishimoto, K. Sato, T. Tada, K. Amezawa, M. Koyama, ECS Trans., 68(1) (2015) 651.

[2]S.-x. Liu, T. Ishimoto, D. Monder, M. Koyama, J. Phys. Chem. C, 119 (2015) 27603-27608.

[3] H. Kohno, S. Liu, T. Ogura, T. Ishimoto, D. S. Monder, K. Karan, M. Koyama, ECS Trans., 57(1) (2013) 2821-2830.