PEMFCs Multiscale Modeling Including Effect of Overpotential in Cathodic Edl Among Water, O_2, H~+ Ions and Ionomer

摘要

This work is the continuation of our previous works in which PEMFC cathodic EDL is simulated with only water and and then integrated in a multiscale model. In this work the PEMFC cathodic EDL is simulated with charges in the electrode surface, water, O_2, H~+ ions and ionomer using molecular dynamics (MD) to obtain the electric overpotential associated with the organization of charges in the interface, this aims to get a more realistic representation of EDL, also considering operational concentrations of in the interface and a proportion of low index facets of platinum and according common composition of catalyst layer.