Evaluating Effects of Cerium Concentration and Water Content on Diffusivity of Cerium Ions in PEFC Using Molecular Dynamics Simulations

We investigated effects of cerium concentrations and water content on diffusivity of cerium ions in Nafion membrane. The diffusion coefficients of cerium ions were taken, and the structural features that could change diffusivity were analyzed. Results show that difference in concentrations in this study is independent of diffusivity. Although there was a slight difference in structure depending on the concentration, it was suggested that this depended on the initial position of the cerium ion. The diffusion of cerium ions was found to be greatly affected by water content. When water content is 3, cerium ions coordinate with sulfonic acid group because of luck of water around cerium ion. As water content increase, cerium ions are fully hydrated, and they may have high diffusivity. The growth of water clusters, which are the transport pathway for the ions, is also thought to be the cause of the significantly larger diffusion coefficient.