Molecular dynamics study of oxygen permeation in the PFSA ionomer on Pt catalyst surface

In polymer electrolyte membrane fuel cell (PEFC) cathode catalyst layer, PFSA ionomer with which the catalyst is covered is very important on the point of transferring protons to the catalytic surface on the cathode side. On the other hand, it is said that an ionomer interferes with oxygen permeation to the catalytic surface. The mechanism of oxygen permeation through an ionomer was not analyzed in detail because it is too small to research by experiment. Moreover molecular dynamics simulation of the catalyst layer and oxygen permeability has not yet studied. In this research, we constructed the system of ionomer on the platinum surface by using molecular dynamics study, and studied about the effect of the water content of the ionomer on the structure of the ionomer and permeability of the oxygen molecule.