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Theoretical Investigations of the Dynamics of Chemical Reactions on Nanocatalysts with Multiple Active Sites

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dc.contributor.author CHAUDHURY, SRABANTI en_US
dc.contributor.author SINGH, DIVYA en_US
dc.contributor.author Kolomeisky, Anatoly B. en_US
dc.date.accessioned 2020-04-30T17:30:43Z
dc.date.available 2020-04-30T17:30:43Z
dc.date.issued 2020-03 en_US
dc.identifier.citation Journal of Physical Chemistry Letters, 11(6), 2330-2335. en_US
dc.identifier.issn 1948-7185 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/4578
dc.identifier.uri https://doi.org/10.1021/acs.jpclett.0c00316 en_US
dc.description.abstract Recent synthetic advances led to the development of new catalytic particles with well-defined atomic structures and multiple active sites, which are called nanocatalysts. Experimental studies of processes at nanocatalysts uncovered a variety of surprising effects, but the molecular mechanisms of these phenomena remain not well understood. We propose a theoretical method to investigate the dynamics of chemical reactions on catalytic particles with multiple active sites. It is based on a discrete-state stochastic description that allows us to explicitly evaluate dynamic properties of the system. It is found that for independently occurring chemical reactions, the mean turnover times are inversely proportional to the number of active sites, showing no stochastic effects. However, the molecular details of reactions and the number of active sites influence the higher moments of reaction times. Our theoretical method provides a way to quantify the molecular mechanisms of processes at nanocatalysts. en_US
dc.language.iso en en_US
dc.publisher American Chemical Society en_US
dc.subject Dependent Catalytic-Activity en_US
dc.subject Poisson Indicator en_US
dc.subject Fano Factor en_US
dc.subject Single en_US
dc.subject Nanoparticle en_US
dc.subject TOC-APR-2020 en_US
dc.subject 2020 en_US
dc.subject 2020-APR-WEEK5 en_US
dc.title Theoretical Investigations of the Dynamics of Chemical Reactions on Nanocatalysts with Multiple Active Sites en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.identifier.sourcetitle Journal of Physical Chemistry Letters en_US
dc.publication.originofpublisher Foreign en_US


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