This article presents and discusses a network model to describe and predict the behaviour and performance of catalyst particles. The differences and advantages of this approach when compared to the continuous models currently used in practice are highlighted and critically assessed. The local structure of the catalyst particle is modelled using a three dimensional network model made up of cylindrical pores and nodes of negligible volume. In the pores a homogenous first-order reaction takes place, coupled with the diffusion. For steady state conditions the concentration field can be obtained solving a sparse linear system of equations, obtained by solving the mass balance equations written for the network nodes and using the concentration profile in the network pores. The influence of the boundary conditions and the network sizes was investigated, showing the results in particular that the nature of the boundary conditions can have a profound impact in the predictions of the model.
Three-dimensional network model for strong topological insulator transitions
