Effective rate constant for nanostructured heterogeneous catalysts

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dc.contributor.author Rajabi, L en
dc.contributor.author Hendy, Shaun en
dc.date.accessioned 2016-01-13T22:36:15Z en
dc.date.issued 2015 en
dc.identifier.citation Physical Chemistry Chemical Physics, 2015, 17 (45), pp. 30518 - 30524 en
dc.identifier.issn 1463-9076 en
dc.identifier.uri http://hdl.handle.net/2292/27973 en
dc.description.abstract There is a great deal of interest in the use of nanostructured heterogeneous catalysts, particularly those based on expensive precious metals, in order to maximise the surface to volume ratio of the catalyst, potentially reducing the cost without sacrificing performance. When there is an abundance of reactants available, the effective reactivity will depend on the surface density of the catalytically active sites. However, under diffusion-limited conditions, catalytically active sites may compete for reactants, potentially leading to diminishing returns from the use of nanostructures. In this paper we apply a mathematical homogenization approach to investigate the effect of scale and patterning on the effective activity of catalytic sites on a heterogeneous catalyst operating under diffusion-limited conditions. We test these theoretical results numerically using Monte Carlo simulations, and show that in the continuum limit the theory works well. In particular, in the limit where the mean free path is much less than the scale of patterning of catalytically active sites, the effective rate constant is found to be equal to the area-weighted harmonic mean of the rate constants on the surface. However, as the length scale of the patterns becomes comparable to the mean free path length, the simulations show that the effective activity of the system can exceed the theoretical limit suggested by the continuum theory. en
dc.description.uri http://www.rsc.org/pccp en
dc.publisher Royal Society of Chemistry en
dc.relation.ispartofseries Physical Chemistry Chemical Physics en
dc.rights Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. Details obtained from http://www.sherpa.ac.uk/romeo/issn/1463-9076/ en
dc.rights.uri https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm en
dc.title Effective rate constant for nanostructured heterogeneous catalysts en
dc.type Journal Article en
dc.identifier.doi 10.1039/C5CP04448K en
pubs.issue 45 en
pubs.begin-page 30518 en
pubs.volume 17 en
dc.rights.holder Copyright: Royal Society of Chemistry en
dc.identifier.pmid 26514210 en
pubs.author-url http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP04448K#!divAbstract en
pubs.end-page 30524 en
dc.rights.accessrights http://purl.org/eprint/accessRights/RestrictedAccess en
pubs.subtype Article en
pubs.elements-id 514589 en
pubs.org-id Science en
pubs.org-id Physics en
dc.identifier.eissn 1463-9084 en
pubs.record-created-at-source-date 2016-01-14 en
pubs.dimensions-id 26514210 en


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