EAPSI: Developing Iridium-based Alloys as Effective Catalysts for Direct Ethanol Fuel Cells

Mehdizadegannamin Lida, Worcester MA

Investigators

Abstract

Fuel cells enable the conversion of different chemicals directly into electrical energy, and are much more efficient than conventional combustion engines. Direct ethanol fuel cells (DEFC) use ethanol as a fuel source. However, a limitation in commercialization of DEFCs is a cheap, efficient catalyst to break apart ethanol. Iridium alloys (a combination of two or more materials) are promising catalysts as they possess high catalytic activity and are cheaper than platinum, the traditional fuel cell catalyst. Synthesizing and testing all possible alloys experimentally is not realistic. The aim of this project is therefore to develop atomic models of Iridium-based alloys in order to predict which alloys may be stable, good catalysts. Simulations using high-performance computers allow fast, economical prediction of potential alloys, which may then be tested in the laboratory. This work thus will speed up commercialization of new DEFC catalysts and will be conducted in collaboration with Professor Koretaka Yuge, a noted expert in modeling metal alloys, at Kyoto University, Japan. Developing efficient catalysts for direct ethanol fuel cells (DEFCs) is of special importance in the catalysis and fuel cell communities. DEFCs have several advantages compared to other types of fuel cells mainly because of their feed, ethanol, which has high energy density, is safer than hydrogen and is less toxic than methanol (both hydrogen and methanol are fuel cell feeds). To find the best Ir-based alloys the PI will use a combination of density functional theory (DFT) and the cluster expansion (CE) method. By using these two techniques simultaneously, the limitation of DFT methods due to finite computation power will be resolved. This project will be conducted at Kyoto University under the mentorship of Professor Koretaka Yuge who has done tremendous research on combining the DFT and CE methods. This award under the East Asia and Pacific Summer Institutes program supports summer research by a U.S. graduate student and is funded jointly by NSF and the Japan Society for the Promotion of Science.