Solid Oxide Fuel Cells (SOFC)
SOFCs consist of three components: anodes, cathodes, and electrolytes. One of the most commonly used SOFC anode materials is nickel yttria-stabilized-zirconia (Ni-YSZ). The perovskite structures, LaMnO3, are typically used as cathode materials. Ni has a dual role as a catalyst for fuel oxidation as well as a conductor of electrical current. Because it is intolerant to sulfur and carbon poisoning, though, its performance is reduced. Cathodes and electrolytes dominate the mechanism of O2 reduction and diffusion. Reducing the operating temperature to around 500~700°C can lower the cost but also reduce the reaction rate. In order to solve these problems, it is crucial that new materials be developed.
The goal of this study is to use quantum-chemical approaches and molecular dynamics to better understand the interfacial reaction mechanisms of SOFC systems at the molecular level. The mechanisms studied include the O2 reduction reaction on cathodes and electrolytes and H2, CH4, and CH3CH2OH (ethanol) oxidation reactions on anodes. We hope to be able to design improved SOFC applications through a better understanding of the mechanisms and processes involved. Initially we will examine the oxygen adsorption and dissociation kinetics on a cathode surface, La1-xSrxMnO3 (x = 0, 0.25, 0.5, 0.75, and 1). The results of this research will been published in the Journal of Physical Chemistry A (JPCA), Journal of Physical Chemistry C (JPCC), and Computer Physics Communications (CPC).