Computational approach to solid-gas interactions in SOFCs

Yong-Man Choi*, Harry Abernathy, Robert Williams, Meilin Liu

*Corresponding author for this work

Research output: Contribution to conferencePaper

Abstract

Hybrid density functional theory (DFT) has been used for a computational study of oxygen reduction in solid oxide fuel cells (SOFCs). A simplified cluster model of Mn(OH)4́O2 was employed to represent a cathode material, La1-xSrxMnO3 (LSM), for study of the molecular oxygen reduction processes. The energy barriers to oxygen adsorption, dissociation, and reduction processes were calculated using hybrid B3LYP DFT with the 6-311+G(d) basis set. Predicted vibrational frequencies of surface oxygen species are in good agreement with available experimental results, suggesting that advanced computation could be a powerful approach to elucidating oxygen reduction mechanisms on the cathode surfaces in an SOFC.

Original languageEnglish
Pages792-795
Number of pages4
StatePublished - 1 Jan 2005
Event9th International Symposium on Solid Oxide Fuel Cells, SOFC IX - Quebec, Canada
Duration: 15 May 200520 May 2005

Conference

Conference9th International Symposium on Solid Oxide Fuel Cells, SOFC IX
CountryCanada
CityQuebec
Period15/05/0520/05/05

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    Choi, Y-M., Abernathy, H., Williams, R., & Liu, M. (2005). Computational approach to solid-gas interactions in SOFCs. 792-795. Paper presented at 9th International Symposium on Solid Oxide Fuel Cells, SOFC IX, Quebec, Canada.