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dc.contributor.authorSchumann, Julia
dc.contributor.authorBao, Yutian
dc.contributor.authorHannagan, Ryan T
dc.contributor.authorSykes, E Charles H
dc.contributor.authorStamatakis, Michail
dc.contributor.authorMichaelides, Angelos
dc.date.accessioned2021-10-25T23:31:13Z
dc.date.available2021-10-25T23:31:13Z
dc.date.issued2021-10-21
dc.identifier.issn1948-7185
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/329878
dc.description.abstractSingle-atom alloys (SAAs) make up a special class of alloy surface catalysts that offer well-defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of the host metal, and transport of chemical reactants and products to and from the dopant sites is generally assumed to be facile. Here, by performing density functional theory calculations and surface science experiments, we identify a new physical effect on SAA surfaces, whereby adsorption is destabilized by ≤300 meV on host sites within the perimeter of the reactive dopant site. We identify periodic trends for this behavior and demonstrate a zone of exclusion around the reactive sites for a range of adsorbates and combinations of host and dopant metals. Experiments confirm an increased barrier for diffusion of CO toward the dopant on a RhCu SAA. This effect offers new possibilities for understanding and designing active sites with tunable energetic landscapes surrounding them.
dc.languageeng
dc.publisherAmerican Chemical Society
dc.rightsAll rights reserved
dc.rights.urihttp://www.rioxx.net/licenses/all-rights-reserved
dc.titlePeriodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites.
dc.typeArticle
prism.endingPage10067
prism.issueIdentifier41
prism.publicationNameJournal of Physical Chemistry Letters
prism.startingPage10060
prism.volume12
dc.identifier.doi10.17863/CAM.77323
dcterms.dateAccepted2021-10-01
rioxxterms.versionofrecord10.1021/acs.jpclett.1c02497
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2021-10-01
dc.contributor.orcidMichaelides, Angelos [0000-0002-9169-169X]
dc.identifier.eissn1948-7185
rioxxterms.typeJournal Article/Review
cam.issuedOnline2021-10-11
cam.orpheus.success2021-10-25 - Embargo set during processing via Fast-track
rioxxterms.freetoread.startdate2022-10-11


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