First Principles Identification of New Cathode Electrocatalysts for Fuel Cells

Because of relatively poor kinetics, fuel cell performance is generally limited by oxygen reduction, irrespective of temperature. Although Cermet and perovskite materials have dominated oxygen reduction electro-catalysis in solid oxide fuel cells (SOFCs), their performance has been limited. Unfortunately, the identification of alternate materials has been hindered by the lack of information about compositions outside the existing composition space. Thus, new candidates for cathode electro-catalyst materials and new methodologies for selecting among these candidates are essential. This project will develop a correlation/theoretical approach to electro-catalyst selection based on previous work with respect to the selection of oxygen-evolving anodes for high temperature melts, solid electrolytes, and mixed ion/electron conducting materials. The approach will allow the existing data to be used in the exploration of composition properties space. Phase I will develop and demonstrate a model for the selection of new materials and confirm predictions by synthesizing the new materials. Commercial Applications and other Benefits as described by the awardee: The technology should provide opportunities for developing both new materials and a software package for predicting the new material structures and properties. Stakeholders in this technology will be fuel cell companies, scientific software companies, and customers of these companies. The resulting materials technology would compete with existing cermet and perovskite cathodes.