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General concepts, assumptions, drawbacks and misuses in kinetic Monte Carlo and microkinetic modelling simulations applied to computational heterogeneous catalysis

H. Prats, F. Illas, R. Sayós.
Int. J. Quantum Chem., 118 (2018) e25518.

In this article, kinetic Monte Carlo (kMC) and microkinetic models (MM) methods have been reviewed to the study of the heterogeneous catalysis using DFT data. Several important issues that need to be considered for the correct description of complex gas-surface reactions are highlighted. For instance, we provide a quantitative estimate of the effect of neglecting diffusion processes or lateral interactions in kMC simulations. Finally, this paper is expected for serving as a short tutorial for starting researchers in this area.