Chemical stability of anion exchange membranes for alkaline fuel cells and water electrolysers: Experiment, multi-dimensional modeling and hybrid simulations

The unstable nature of anion exchange membranes (AEMs) has hindered the progress of alkaline fuel cells and water electrolyzers. Density functional theory (DFT) can explore the correlation between the structure and properties of model compounds. However, theoretical explorations of AEMs remain immensely insufficient owing to the complexity of modeling the realistic solution system which caused by multi-dimensional parameters such as polymer chain entanglement, steric hindrance, and migration of ions. In this study, molecular dynamic simulation was utilized to obtain the multi-dimensional parameters of polyelectrolytes, which were considered when calculating the degradation energy barrier by DFT, thus leading to more accurate results and optimizing the conventional DFT calculations. Combined with the computational works, pyridinium functionalized polyolefin and polyether sulfone were synthesized to verify the feasibility of the simulation scheme. This optimized scheme fills the gap in the DFT calculations scale and is easy to extend to other types of AEMs, which help design the chemically stable AEMs and promote the development of alkaline fuel cells and water electrolysers.