Molecular Dynamics Study of Reaction Conditions at Active Catalyst-Ionomer Interfaces in Polymer Electrolyte Fuel Cells

Understanding the local reaction conditions at catalyst-ionomer interfaces inside of polymer electrolyte fuel cells is vital for improving cell performance and stability. Properties water film distributions protons oxygen molecules interface are affected by state catalyst support surfaces structure ionomer skin layer. In this work, interfacial region between surface simulated using molecular dynamics. This water-filled nanopore model constructed to study impact charge density, density sidechains layer, layer thickness on electrostatic in pore as well transport properties water, hydronium, interface. The analysis flooded indicates that hydrophilicity, represented adsorption formation an ordered surface, a major factor determining proton sidechain mobility, resistance. results obtained can guide design new materials, where hydrophilicity be tailored minimize resistance improve electrode performance.