Browsing by Author "Chaudhury, Srabanti"
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Item Dynamics of chemical reactions on single nanocatalysts with heterogeneous active sites(AIP Publishing, 2023) Chaudhury, Srabanti; Jangid, Pankaj; Kolomeisky, Anatoly B.; Center for Theoretical Biological PhysicsModern chemical science and industries critically depend on the application of various catalytic methods. However, the underlying molecular mechanisms of these processes still remain not fully understood. Recent experimental advances that produced highly-efficient nanoparticle catalysts allowed researchers to obtain more quantitative descriptions, opening the way to clarify the microscopic picture of catalysis. Stimulated by these developments, we present a minimal theoretical model that investigates the effect of heterogeneity in catalytic processes at the single-particle level. Using a discrete-state stochastic framework that accounts for the most relevant chemical transitions, we explicitly evaluated the dynamics of chemical reactions on single heterogeneous nanocatalysts with different types of active sites. It is found that the degree of stochastic noise in nanoparticle catalytic systems depends on several factors that include the heterogeneity of catalytic efficiencies of active sites and distinctions between chemical mechanisms on different active sites. The proposed theoretical approach provides a single-molecule view of heterogeneous catalysis and also suggests possible quantitative routes to clarify some important molecular details of nanocatalysts.Item Understanding the Reaction Dynamics on Heterogeneous Catalysts Using a Simple Stochastic Approach(American Chemical Society, 2021) Punia, Bhawakshi; Chaudhury, Srabanti; Kolomeisky, A.B.; Center for Theoretical Biological PhysicsRecent 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.