Punia, BhawakshiChaudhury, SrabantiKolomeisky, A.B.2022-01-072022-01-072021Punia, Bhawakshi, Chaudhury, Srabanti and Kolomeisky, A.B.. "Understanding the Reaction Dynamics on Heterogeneous Catalysts Using a Simple Stochastic Approach." <i>The Journal of Physical Chemistry Letters,</i> 12, no. 49 (2021) American Chemical Society: 11802-11810. https://doi.org/10.1021/acs.jpclett.1c03557.https://hdl.handle.net/1911/111920Recent experimental advances on investigating nanoparticle catalysts with multiple active sites provided a large amount of quantitative information on catalytic processes. These observations stimulated significant theoretical efforts, but the underlying molecular mechanisms are still not well-understood. We introduce a simple theoretical method to analyze the reaction dynamics on catalysts with multiple active sites based on a discrete-state stochastic description and obtain a comprehensive description of the dynamics of chemical reactions on such catalysts. We explicitly determine how the dynamics of catalyzed chemical reactions depend on the number of active sites, on the number of intermediate chemical transitions, and on the topology of underlying chemical reactions. It is argued that the theory provides quantitative bounds for realistic dynamic properties of catalytic processes that can be directly applied to analyze the experimental observations. In addition, this theoretical approach clarifies several important aspects of the molecular mechanisms of chemical reactions on catalysts.engThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.Understanding the Reaction Dynamics on Heterogeneous Catalysts Using a Simple Stochastic ApproachJournal articlehttps://doi.org/10.1021/acs.jpclett.1c03557