Rational design of catalytic materials can be achieved using advanced methods that model the multiscale catalyst behavior from the active site at the nanoscale to the reactor at the macroscale. Such methods are currently rather limited as they lack a proper description of the mesoscale. This leads to oversimplified models, wherein it is typically assumed that the catalytic activity is fully described by a single active site on a single surface facet. Catalytic nanoparticles are composed of many facets, each harboring one or more active sites that have characteristic activity and selectivity patterns. These active sites are furthermore kinetically linked via diffusion processes over the catalyst nanoparticle and via adsorption/desorption processes with the surrounding gas phase. A proper description of catalytic nanoparticles thus encompasses all these phenomena, which occur on the mesoscale. As this scale is computationally inaccessible at the density functional theory level of theory, models are required that operate at the interplay of sufficient chemical accuracy and feasible computational costs.
In this talk, I will provide a step-by-step introduction how multiscale modelling in heterogeneous catalysis is achieved by using a combination of density functional theory, molecular dynamics, microkinetics modelling and reactor modeling. A brief introduction to these modelling techniques is provided, including how these techniques are (parametrically) connected and what novel insights can be achieved by constructing a multilayer model.