(607a) Computational Materials Design for Developing High Performance Solid Oxide Fuel Cell Electrodes

Solid oxide fuel cells (SOFCs) operated at high temperature have received much interests as prospective device due to their high efficiency and fuel flexibility. There are, however, several critical issues for enhancing the SOFC performance. First, the rate of reduction, oxidation or transport of oxygen drastically deteriorates at reduced temperature. Second, severe degradation observed in electrode affects long-term stability in negative ways. To resolve these problems, it is essential to rationally develop the materials of SOFC components. Unfortunately, it is not easy to completely achieve it by depending only on conventional experimental methods. In this presentation, we introduce computational approaches to design SOFC electrode materials mainly based on density functional theory (DFT). Our results provide mechanistic information required to understand surface reactions and discover the promising potential materials. Specifically, enhanced electrochemical performance through both the metallic nanoparticle exsolution and the strain-driven chemical stabilization of perovskite electrode surfaces will be discussed. We believe that our computational study will play an important role in improving SOFC performance by guiding or complementing the relevant experiments.