Microstructure Reconstruction and Multiphysics Dynamic Distribution Simulation of the Catalyst Layer in PEMFC.

Due to the complexity of both material composition and the structure of the catalyst layer (CL) used in the proton-exchange membrane fuel cell (PEMFC), conjugated heat and mass transfer as well as electrochemical processes simultaneously occur through the CL. In this study, a microstructure model of CL was first reconstructed using images acquired by Nano-computed tomography (Nano-CT) of a real sample of CL. Then, the multiphysics dynamic distribution (MPDD) simulation, which is inherently a multiscale approach made of a combination of pore-scale and homogeneous models, was conducted on the reconstructed microstructure model to compute the corresponded heat and mass transport, electrochemical reactions, and water phase-change processes. Considering a computational domain with the size of 4 um and cube shape, this model consisting of mass and heat transport as well as electrochemical reactions reached a stable solution within 3 s as the convergence time. In the presence of sufficient oxygen, proton conduction was identified as the dominant factor determining the strength of the electrochemical reaction. Additionally, it was concluded that current density, temperature, and the distribution of water all exhibit similar distribution trends, which decrease from the interface between CL and the proton-exchange membrane to the interface between CL and the gas-diffusion layer. The present study not only provides an in-depth understanding of the mass and heat transport and electrochemical reaction in the CL microstructure, but it also guides the optimal design and fabrication of CL components and structures, such as improving the local structure to reduce the number of dead pores and large agglomerates, etc.