Simulation of the oxygen reduction reaction (ORR) inside the cathode catalyst layer (CCL) of proton exchange membrane fuel cells using the kinetic Monte Carlo method

Abstract

In this paper, a numerical model of the kinetic Monte Carlo (KMC) method has been developed to study the oxygen reduction reaction (ORR) that occurs inside the cathode catalyst layer (CCL). Firstly, a 3-D model of the CCL that consists of Pt and carbon spheres is built using the sphere packing method; secondly, an efficient procedure of the proton-oxygen reaction process is developed and simulated. In the proton-oxygen reaction process, all of the continuous movements of protons and oxygen are considered. The maximum reaction distance is determined to be 8 Å. The input pressures of protons and oxygen are represented by the number of spheres of the species. The value of the current density is calculated based on the amount of reaction during the interval time. Indications are that the results of the present model match reasonably well with the published results. A new way to apply the KMC method in the proton exchange membrane fuel cell (PEMFC) research field is developed in this paper.