Understanding the Reaction Dynamics on Heterogeneous Catalysts Using a Simple Stochastic Approach

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dc.citation.firstpage11802
dc.citation.issueNumber49
dc.citation.journalTitleThe Journal of Physical Chemistry Letters
dc.citation.lastpage11810
dc.citation.volumeNumber12
dc.contributor.authorPunia, Bhawakshi
dc.contributor.authorChaudhury, Srabanti
dc.contributor.authorKolomeisky, A.B.
dc.contributor.orgCenter for Theoretical Biological Physics
dc.date.accessioned2022-01-07T16:57:35Z
dc.date.available2022-01-07T16:57:35Z
dc.date.issued2021
dc.description.abstractRecent 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.
dc.identifier.citationPunia, 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.
dc.identifier.doihttps://doi.org/10.1021/acs.jpclett.1c03557
dc.identifier.urihttps://hdl.handle.net/1911/111920
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society.
dc.titleUnderstanding the Reaction Dynamics on Heterogeneous Catalysts Using a Simple Stochastic Approach
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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