posted on 2024-01-05, 14:07authored byTamar Zelovich, Dario R. Dekel, Mark E. Tuckerman
Nanoconfined anion exchange membranes (AEMs) play a vital
role
in emerging electrochemical technologies. The ability to control dominant
hydroxide diffusion pathways is an important goal in the design of
nanoconfined AEMs. Such control can shorten hydroxide transport pathways
between electrodes, reduce transport resistance, and enhance device
performance. In this work, we propose an electrostatic potential (ESP)
approach to explore the effect of the polymer electrolyte cation spacing
on hydroxide diffusion pathways from a molecular perspective. By
exploring cation ESP energy surfaces and validating outcomes through
prior ab initio molecular dynamics simulations of
nanoconfined AEMs, we find that we can achieve control over preferred
hydroxide diffusion pathways by adjusting the cation spacing. The
results presented in this work provide a unique and straightforward
approach to predict preferential hydroxide diffusion pathways, enabling
efficient design of highly conductive nanoconfined AEM materials for
electrochemical technologies.