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

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In the present article, we survey two common approaches widely used to study the kinetics of heterogeneous catalytic reactions. These are kinetic Monte Carlo simulations and microkinetic modeling. We discuss typical assumptions, advantages, drawbacks, and differences of these two methodologies. We also illustrate some wrong concepts and inaccurate procedures used too often in this kind of kinetics studies. Thus, several issues as for instance minimum energy diagrams, diffusion processes, lateral interactions, or the accuracy of the reaction rates are discussed. Some own examples mainly based on water gas shift reaction over Cu(111) and Cu(321) surfaces are chosen to explain the different developed topics on the kinetics of heterogeneous catalytic reactions.

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International Journal of Quantum Chemistry, 2018, vol. 118, num. 9, p. e25518

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Articles publicats en revistes (Ciència dels Materials i Química Física)

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