Molecular dynamics modeling in catalyst layer development for PEM fuel cell

Catalyst layers (CLs) are a key component of proton exchange membrane (PEM) fuel cells, where electrochemical reactions occur. The future development of catalysts, catalyst supports, ionomer electrolytes, and CL architectures, along with their preparation, is of great importance for achieving high-performance and low-cost PEM fuel cells. Developing novel CLs involves complex multi-parameter optimization, posing significant challenges for time-consuming experiments. Due to CL's nanoscale structures, molecular dynamics (MD) simulation is an appropriate method to investigate transport and structural characteristics in CLs, playing an crucial role in CL development. This review aims at the fundamentals of MD simulations, overview of MD simulations in CL applications, latest developments of catalysts, catalyst support, ionomer materials, CL architectures, and roles of MD in CL development, as well as associated challenges and prospects. This review is invaluable for guiding researchers in understanding the mechanisms of transport and structural evolution mechanisms in CLs and developing novel CLs through MD modeling.