Review: Modeling and Simulation of Membrane Electrode Material Structure for Proton Exchange Membrane Fuel Cells

Hydrogen energy is recognized as the clean energy with the most development potential, and hydrogen fuel cell technology is considered the ultimate solution utilizing hydrogen energy. The proton exchange membrane fuel cell (PEMFC) has the merits of high energy efficiency, high energy density, low operating temperature, is clean, and affords environmental protection. Improving the structure of each functional layer could play a significant role in improving PEMFC performance. In addition, membrane electrode assemblies (MEAs) are the core components of a PEMFC, and their structure includes three main parts, namely, the gas diffusion layer (GDL), catalytic layer (CL), and proton exchange membrane (PEM). Therefore, this review focuses on progress in the modeling and simulation of the material structure in MEAs. First, the GDL simulation models are critically reviewed, including two-phase calculation models and microscopic simulation models. Second, CL microstructure models are comprehensively evaluated, involving power density enhancement, catalyst loading distribution, electrochemical reaction and its performance optimization. Third, the PEM simulation model, relating to molecular dynamics (MD) simulation techniques, 3D numerical techniques, and multiphysics simulation, are reviewed. Finally, the three aspects of similarity, individuality, and complementarity of these simulation models are discussed, and necessary outlooks, including the current limitations and challenges, are suggested, providing a reference for low-cost, high-performing PEMFC membrane electrodes for the future.