The rational design of next-generation catalysts that will contribute to solving the impending energy and environmental challenges requires accurate description of mesoscale phenomena in catalysis. Current state-of-the-art modeling techniques mostly focus either on the nanoscale description of individual elementary reaction steps or on the macroscale to describe behavior of reactors. In this project, new modeling tools will be used to study emergent phenomena at the mesoscale that lead to evolution of the catalyst structure.
On prominent emergent behavior is the way the support interacts with the active material governing the size and shape of nanoparticles. Despite many studies in which these effects have been shown, the exact mechanism wherein metal-support interactions at the nanoscale propagate towards the meso- and macroscale remains unknown. Developing computational models to unravel these effects remains difficult due to the relatively high number of atoms involved in these kind of simulations. Density Functional Theory (DFT) type of calculations to study the nanoparticles is computationally unfeasible. To perform any kind of mesoscale simulations, a potential is required that is able to describe the chemistry at sufficient accuracy (i.e. close to the level of accuracy of DFT), yet which is computationally cheap to evaluate. The Reactive Force Field as developed by Adri van Duin and coworkers is one of such potentials. Recently, a reactive force field for cobalt was developed, which enabled us to study the structure sensitivity of cobalt-based Fischer-Tropsch Synthesis.
In this project, we aim to extend the reactive force field with a support in order to study the effect of metal-support interactions on the shape of the catalyst nanoparticle and the surface topology. In turn, we will explore how these effects propagate towards the overall FT-activity and -selectivity.