(28b) Design of 2-D Novel Materials for Anhydrous Proton Transport

Water management and hydration in proton exchange membrane (PEM) fuel cells are well-known limiting factors for for proton transport. We have used first-principles theory to develop novel 2-D materials that can transport protons anhydrously. These materials are graphamine (amine functionalized graphane) and hydroxyl functionalized boron nitride. Our molecular dynamics simulations show that the proton transport self-diffusivity increases with temperature. Moreover, our thermodynamic stability calculations indicate that these materials are appropriate for intermediate-temperature fuel cells. Proton transport barriers were found to be remarkably low and the diffusion profile was observed to be in the Fickian regime. These observations from dynamics and energetics indicate that facile anhydrous proton conduction can be realized with appropriate functionalization of these 2-D materials that can mimic the behavior of hydrogen bonding in water.