Multiscale Models of Electrochemically-Promoted Large Catalytic Surfaces

In the current work a multiscale framework for electrochemically promoted catalytic systems is formulated. It integrates a macroscopic model based on commercial CFD software, which simulates the charge transport in the system, and an in-house developed efficient implementation of the kinetic Monte Carlo method for the simulation of reaction-diffusion micro-processes taking place on the catalyst. The "large" catalytic surface is split into a number of smaller "representative" lattices whose total area is only a fraction of the actual catalytic area. Efficient coarse-graining methodologies based on equation free methods (Gear et al., 2002) are employed to simulate the interactions between these lattices including lateral (lattice-to-lattice) transport through diffusion. Hence, the computationally intensive microscopic simulations are handled with efficiency.