Reflection Characteristics of Oxygen Molecule on Ionomer Surface

摘要

We investigated the scattering phenomena of oxygen molecules on an ionomer surface, which plays a crucial role in oxygen transport in catalyst layers, using molecular dynamics simulations. The probability density functions (PDFs) of the translational energy and scattering angle of scattered oxygen molecules were analyzed for a wide range of incident condition and water contents. The translational energy distribution depends on the incident energy, but is insensitive to the incident angle and the water content. The scattering angle distribution is independent of the incident condition and the water content. Two types of collision behaviors, i.e., single and multiple collisions, were observed in the trajectory calculations. The fraction of multiple collisions and the residence time of oxygen molecules on ionomer surface were also investigated. These results provide an insight into the atomic level dynamics of oxygen scattering on ionomer surfaces.