Hydronium ion diffusion in model proton exchange membranes at low hydration: insights from <i>ab initio</i> molecular dynamics
Tamar Zelovich, Karen I. Winey, Mark E. Tuckerman
Abstract
Sequence of steps in the reaction of hydronium (H<sub>3</sub>O<sup>+</sup>) with sulfonate (SO<sub>3</sub><sup>−</sup>) contributing to the proton structural diffusion mechanism in a low-hydration environment of a proton-exchange-membrane (PEM) mimic.
Topics & Concepts
HydroniumProtonDiffusionChemistryMembraneAb initioProton transportMolecular dynamicsIonChemical physicsProton exchange membrane fuel cellPhysical chemistryComputational chemistryThermodynamicsPhysicsNuclear physicsOrganic chemistryBiochemistryFuel Cells and Related MaterialsMembrane-based Ion Separation TechniquesAdvanced battery technologies research