Dynamics of chemical reactions on single nanocatalysts with heterogeneous active sites

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dc.citation.articleNumber074101
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber158
dc.contributor.authorChaudhury, Srabanti
dc.contributor.authorJangid, Pankaj
dc.contributor.authorKolomeisky, Anatoly B.
dc.contributor.orgCenter for Theoretical Biological Physics
dc.date.accessioned2023-03-27T20:16:36Z
dc.date.available2023-03-27T20:16:36Z
dc.date.issued2023
dc.description.abstractModern 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.
dc.identifier.citationChaudhury, Srabanti, Jangid, Pankaj and Kolomeisky, Anatoly B.. "Dynamics of chemical reactions on single nanocatalysts with heterogeneous active sites." <i>The Journal of Chemical Physics,</i> 158, (2023) AIP Publishing: https://doi.org/10.1063/5.0137751.
dc.identifier.digitalheterogeneity_in_nanocatalysis_AIP_JCP
dc.identifier.doihttps://doi.org/10.1063/5.0137751
dc.identifier.urihttps://hdl.handle.net/1911/114543
dc.language.isoeng
dc.publisherAIP Publishing
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the authors.
dc.titleDynamics of chemical reactions on single nanocatalysts with heterogeneous active sites
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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