Computational Modeling Study on Polymer Electrolyte Membranes for Fuel Cell Applications

Properties of polymer electrolyte membranes (PEMs) for use in polymer electrolyte membrane fuel cells (PEFCs) were investigated using the first-principles molecular dynamics simulations. One important issue in PEMs is how to improve the proton conductivity of PEMs under low hydration conditions. Results of the simulation show that perfluorinated type membranes such as Nafion exhibit excellent hydrophilic/hydrophobic phase separation while a hydrocarbon membrane has a relatively poor phase separation property. We found that such a poor phase separation behavior of a hydrocarbon membrane arise from hydrophilic functional groups attached to the PEMs.