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.

Nanoparticle catalysis

Density functional theory

Microkinetic modeling

Kinetic Monte Carlo

Single atom alloy

Acetylene hydrogenation


Mikkel Jørgensen

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

ACS Catalysis

2155-5435 (eISSN)

Vol. 9 10 8872-8881

Subject Categories

Inorganic Chemistry

Theoretical Chemistry

Organic Chemistry



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