Nanoscale Phenomena in Ultrathin Catalyst Layers of PEM Fuel Cells: Insights from Molecular Dynamics

Ionomer-free ultrathin catalyst layers have shown promise to enhance the performance and reduce the platinum loading of catalyst layers in polymer electrolyte fuel cell. The nanostructure of a catalyst layer affects the distribution and diffusion of reactants, and consequently its effectiveness factor. We employed classical molecular dynamics to simulate a catalyst layer pore as a water-filled channel with faceted walls, and investigated the effect of channel geometry and charging on hydronium ion and water distribution and diffusion in the channel.Equilibrium hydronium ion distribution profiles on the catalyst channel were obtained to calculate the effect of channel structure on the electrostatic effectiveness factor of the channel. Furthermore, we calculated the self-diffusion coefficient and interfacial water structure in the model channel. Results on proton concentration, diffusion and kinetics are discussed in view of catalyst layer performance.