Dr. Ivo Filot – Eindhoven University of Technology
Hierarchical Multiscale Catalytic Modelling: From the active site to the reactor
Rational design of catalytic materials can be achieved using advanced methods that model the multiscale catalyst behaviour 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 however composed of many facets, each harbouring 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. In this talk, I will show how the nanoparticle size influences the active site distribution on the nanoparticle surface, how these active sites communicate via surface diffusion processes of the reaction intermediates and how mesoscale catalytic processes propagate to the macroscale.