While simple kinetic models have been instrumental in advancing our understanding of catalytic processes, they have severe limitations. The discussion in this article hopefully highlighted some of these limitations and underscored the importance of KMC simulation tools in overcoming them. The case studies on CO oxidation highlighted showed that KMC can indeed integrate several sources of complexity into a predictive methodological framework that can provide valuable insight into realistic catalyst structures. More complicated chemistries have also been studied with KMC; the interested reader is referred to the review articles of Refs 8 and 9. As the computational tools mature and become more widely adopted, we will be able to delve deeper into the inner workings of catalytic systems, unravelling complexity and developing a fundamental understanding towards the engineering of superior catalysts.

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