Discrete modelling of the electrochemical performance of SOFC electrodes

The composite anode and cathode of solid oxide fuel cells (SOFC) are modelled as sintered mixtures of electrolyte and electrocatalyst particles. A particle packing is first created numerically by the discrete element method (DEM) from a loose packing of 40 000 spherical, monosized, homogeneously mixed, and randomly positioned particles. Once the microstructure is sintered numerically, the effective electrode conductivity is determined by discretization of the particle packing into a resistance network. Each particle contact is characteristic of a bond resistance that depends on contact geometry and particle properties. The network, which typically consists of 120 000 bond resistances in total, is solved using Kirchhoff's current law. Distributions of local current densities and particle potentials are then performed. We investigate how electrode performance depends on parameters such as electrode composition, thickness, density and intrinsic material conductivities that are temperature dependent. The simulations show that the best electrode performance is obtained for compositions close to the percolation threshold of the electronic conductor. Depending on particle conductivities, the electrode performance is a function of its thickness. Additionally, DEM simulations generate useful microstructural information such as: coordination numbers, triple phase boundary length and percolation thresholds.