Perspectives on Computational Catalysis for Metal Nanoparticles

Journal article, 2019

Understanding reaction kinetics over metal-nanoparticles is central in technical catalyst design. In this Perspective, we compare computational methods to analyze and model reaction kinetics on metal nanoparticles. We discuss energy-barrier and Sabatier analysis, mean-field microkinetic modeling, and kinetic Monte Carlo simulations. By explicit simulations, we show that reactions on metal-nanoparticles are characterized by long-range kinetic couplings, which requires methods that consider coupled site-assemblies. In light of these observations, extended model surfaces may not capture the complexity of nanoparticle-kinetics, and arguments about catalytic performance relying on single energy barriers may be insufficient.