Prediction of anisotropic transport in Nafion containing catalyst layers

Using dissipative particle dynamics we model phase separation within Nafion electrolytes of thickness between 5 and 10 nm containing 20 volume percent water, sandwiched between a carbon catalyst support (CCS) layer and air. The diffusion pathway for protons and water is probed by Monte Carlo trajectory calculations. While varying the interactions between CCS and water, diffusion parallel to the CCS is predicted to be highest and perpendicular diffusion to be lowest for a hydrophilic CCS. This is explained by variations in water density profiles along the perpendicular direction, which act as bottlenecks for diffusion. Increasing the hydrophobic character of the CCS lifts up these bottlenecks.