Sensitivity of Monte Carlo Simulations to Linear Scaling Relations

Artikel i vetenskaplig tidskrift, 2020

One approach to study reaction kinetics over metal nanoparticles is to combine linear scaling relations with kinetic Monte Carlo simulations. This methodology is based on the observation that adsorption energies commonly scale linearly with descriptors such as the generalized coordination number and that reaction barriers are related to the adsorption energies via the Brionsted-Evans-Polanyi relation. In this work, the sensitivity of the reaction kinetics on the slopes of the scaling relations is investigated for CO oxidation over Pt-nanoparticles. The obtained trends between the slope and the turnover frequency suggest a modest dependency and that a flat energy landscape with energies corresponding to edge-sites yields a high catalytic activity. We also explore the sensitivity of the O-2 sticking probability on the turnover frequency. This parameter is found to have a minor influence on the kinetics of the studied reaction.