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.
|Number of pages||4|
|State||Published - 1 Jan 2005|
|Event||9th International Symposium on Solid Oxide Fuel Cells, SOFC IX - Quebec, Canada|
Duration: 15 May 2005 → 20 May 2005
|Conference||9th International Symposium on Solid Oxide Fuel Cells, SOFC IX|
|Period||15/05/05 → 20/05/05|