Modeling of Transport Mechanisms of OH- in Electrolyte of Alkaline Fuel Cell

Abstract

In the recent years, interest has grown in the development of anion exchange membranes (AEMs) for alkaline fuel cells, which have advantage over proton exchange membranes (PEM) fuel cells including cost and performance. In this work, we present molecular dynamics (MD) and first principles molecular dynamics (FPMD) studies to investigate transport mechanisms of OH- using quanternized multiblock copoly(arylene ether) (QPE) and poly (phthalazinone ether sulfone keton) (PPESK) anion exchange polymers. We report here Grotthus and vehicle mechanisms for OH- transport by molecular modeling. From our MD study for OH- diffusion in the QPE and PPESK, diffusion properties is comparable to experimental report and OH- transport mechanisms from FPMD simulation significantly differ with proton transport processes.