Prof. Tao Wang’s group in the Center of Artificial Photosynthesis for Solar Fuels at Westlake University recently published a research paper in Angewandte Chemie International Edition, which is titled “Rational Understanding Hydroxide Diffusion Mechanism in Anion Exchange Membranes during Electrochemical Processes with RDAnalyzer”.
This study investigated the transport mechanism of hydroxide ions in AEMs via reactive molecular dynamics (ReaxFF MD) simulations. Using the independently developed RDAnalyzer toolkit, efficient decoupling of hydroxide diffusion mechanisms was achieved. Ultimately, the contributions of four mechanisms—Free Vehicular, Free Grotthuss, Associated Vehicular, and Associated Grotthuss—to the overall transport of hydroxide ions were quantified. This work provides a novel theoretical strategy and a useful analytic tool for understanding the transport mechanisms of hydroxide ions in AEMs.
Ph.D. student Lunliang Ma from Westlake University is the first author. Prof. Tao Wang is the corresponding author.