Direct methanol fuel cells (DMFCs) show promising potential in the commercial application for portable devices, vehicles and grid energy storage, owing to lower cost than hydrogen-based fuel cells and number of other operational advantages. However, one of the key factors limiting the performance of contemporary DMFC systems is the crossover of methanol from anode to cathode. Furthermore, the influence of methanol on transport efficiency of charge carriers remains poorly understood. In this study, extensive atomistic molecular dynamics simulations of poly(p-phenylene oxide)-based and ammonium-functionalized anion-exchange membranes are conducted with both reactive ReaxFF and non-reactive Atomistic Polarizability Potentials for Liquids, Electrolytes and Polymers (APPLE&P) models to investigate how the presence of methanol affects the transport efficiency of OH-. Additionally, the transport mechanism of OH-, i.e. contribution from Grotthuss hopping versus vehicular motion, has been studied using ReaxFF simulations and quantum chemistry calculations.

Influence of methanol on transport of OH- in anion-exchange membranes

2019 Fall National Meeting

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