Nanoscale study of reactive transport in catalyst layer of proton exchange membrane fuel cells with precious and non-precious catalysts using lattice Boltzmann method

Abstract: High-resolution porous structures of catalyst layer (CL) with multicomponent in proton exchange membrane fuel cells are reconstructed using a reconstruction method called quartet structure generation set. Characterization analyses of nanoscale structures are implemented including pore size distribution, specific area and phase connectivity. Pore-scale simulation methods based on the lattice Boltzmann method are developed and used to predict the macroscopic transport properties including effective diffusivity and proton conductivity. Nonuniform distributions of ionomer in CL generates more tortuous pathway for reactant transport and greatly reduces the effective diffusivity. Tortuosity of CL is much higher than conventional Bruggeman equation adopted. Knudsen diffusion plays a significant role in oxygen diffusion and significantly reduces the effective diffusivity. Reactive transport inside the CL is also investigated. Although the reactive surface area of non-precious metal catalyst (NPMC) CL is much higher than that of Pt CL, the oxygen reaction rate is quite lower in NPMC CL compared with that in Pt CL, due to much lower reaction rate. Micropores (a few nanometers) in NPMC CL although can increase reactive sites, contribute little to enhance the mass transport. Mesopores (few tens of nanometers) or macropores are required to increase the mass transport rate.