Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies

Abstract

Our recent applications of computational chemistry methods to practical issues in fuel cell technologies are re- viewed in the manuscript; i.e., degradation of polymer electrolyte and platinum catalyst in a polymer electrolyte fuel cell (PEFC), development of platinum alternative catalyst for low temperature fuel cells, sulfur poisoning and micro- structure optimization of solid oxide fuel cell anode. As degradation issues in PEFC, degradation mechanisms of poly- mer electrolyte from side chain and platinum dissolution from catalyst surface are clarified by using a density functional method. A novel metal-organic framework as a potential platinum alternative catalyst is studied and the ethanol oxida- tion pathway over the catalyst is clarified. Then the importance of subsurface sulfur to understand the experimentally- observed cell performance decrease by the sulfur impurity is pointed out. Finally, a microstructure-based index for designing microstructure with better overpotential characteristics is discussed on the basis of simulation data obtained for a number of different microstructures.