Development of a DFT-based KMC model for Ni-catalyzed plasma dry reforming

In this contribution, we use density functional theory (DFT) calculations to investigate the interaction of radicals and molecules, formed in a CO2/CH4 plasma, with a (catalytic) Ni(111) surface. The possible reaction pathways for the desired products are identified, which is of great interest for plasma catalysis. The dependence of the reaction kinetics on the local chemistry is translated into a 3D lattice-based kinetic Monte Carlo (KMC) model. The DFT+KMC model provides a distinct method to investigate the competition between various reaction pathways. By modifying the partial pressure of the plasma species, we can investigate how desired products can be selectively produced from the catalyst surface.