Perspectives on Computational Catalysis for Metal Nanoparticles
Abstract
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...
Paper Details
Title
Perspectives on Computational Catalysis for Metal Nanoparticles
Published Date
Aug 19, 2019
Journal
Volume
9
Issue
10
Pages
8872 - 8881
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