OH- and H3O+ Diffusion in Model AEMs and PEMs at Low Hydration: Insights from Ab Initio Molecular Dynamics.

摘要: Fuel cell-based anion-exchange membranes (AEMs) and proton exchange (PEMs) are considered to have great potential as cost-effective, clean energy conversion devices. However, a fundamental atomistic understanding of the hydroxide hydronium diffusion mechanisms in AEM PEM environment is an ongoing challenge. In this work, we aim identify steps governing transport phenomena. The motivation work lies fact that elucidating key design differences between will play important role discovery determination principles for synthesis new membrane materials with high ion conductivity use emerging fuel cell technologies. To end, ab initio molecular dynamics simulations presented explore solvation complexes model systems at low hydration confined environments. We find AEMs mostly vehicular, while PEMs structural. Furthermore, region each pair cations creates bottleneck diffusion, leading suppression diffusivity, anions become active participants suggesting presence could potentially promote diffusion.