PEMFC electrochemistry: Simulation of nonequilibrium surface chemistry on 3-dimensional geometries

Abstract

The performance of polymer exchange membrane fuel cells is known to be strongly influenced by the electrochemical reactions occurring in the cathode catalyst layer. The dynamics of the elementary reaction steps in the oxygen reduction reaction on platinum based catalysts are investigated to provide a better understanding of the cathode overpotential. We present a new approach using Dynamic Monte Carlo (DMC) simulations for providing an accurate description of the kinetics of ORR on real 3D nanoparticle geometries. Simulations of the ORR on model cubo-octahedral shaped nanoparticle are presented and are found to predict experimentally observed coverages of O-containing species with good accuracy.