Achievement

We developed and demonstrated a detailed molecular dynamics model of the interface of the catalyst layer in proton exchange membrane (PEM) fuel cell batteries. The simulation can estimate how much force is needed for a platinum particle to be detached from the graphite support, an important parameter in determining the lifetime of the cell. It also produces time resolved ‘movies’ which illustrate the contribution of various components of the system during operation including, for the 1st time, the effect of water. The simulations also give us a visual idea of how the interface of the PEM fuel cell looks at different humidity levels. This capability makes it possible to relate the operation and failure modes of the cell, as observed experimentally in our work with electron microscopes, to the predicted, but idealized, behavior of the model structure. The results and insights obtained by the different approaches are coming together to give a detailed and coherent picture of the problem.