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Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast X-Ray spectroscopy and ab initio simulations

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dc.contributor.coauthorXin, H
dc.contributor.coauthorLarue, J
dc.contributor.coauthorOberg, H.
dc.contributor.coauthorBeye, M.
dc.contributor.coauthorDell'Angela, M.
dc.contributor.coauthorTurner, J. J.
dc.contributor.coauthorGladh, J.
dc.contributor.coauthorNg, M. L.
dc.contributor.coauthorSellberg, J. A.
dc.contributor.coauthorMercurio, G.
dc.contributor.coauthorHieke, F.
dc.contributor.coauthorNordlund, D.
dc.contributor.coauthorSchlotter, W. F.
dc.contributor.coauthorDakovski, G. L.
dc.contributor.coauthorMinitti, M. P.
dc.contributor.coauthorFohlisch, A.
dc.contributor.coauthorWolf, M.
dc.contributor.coauthorWurth, W.
dc.contributor.coauthorOgasawara, H.
dc.contributor.coauthorNorskov, J. K.
dc.contributor.coauthorOstrom, H.
dc.contributor.coauthorPettersson, L. G. M.
dc.contributor.coauthorNilsson, A.
dc.contributor.coauthorAbild-Pedersen, E.
dc.contributor.departmentDepartment of Chemistry
dc.contributor.kuauthorKaya, Sarp
dc.contributor.schoolcollegeinstituteCollege of Sciences
dc.date.accessioned2024-11-09T13:19:30Z
dc.date.issued2015
dc.description.abstractWe show that coadsorbed oxygen atoms have a dramatic influence on the CO desorption dynamics from Ru(0001). In contrast to the precursor-mediated desorption mechanism on Ru(0001), the presence of surface oxygen modifies the electronic structure of Ru atoms such that CO desorption occurs predominantly via the direct pathway. This phenomenon is directly observed in an ultrafast pump-probe experiment using a soft x-ray free-electron laser to monitor the dynamic evolution of the valence electronic structure of the surface species. This is supported with the potential of mean force along the CO desorption path obtained from density-functional theory calculations. Charge density distribution and frozen-orbital analysis suggest that the oxygen-induced reduction of the Pauli repulsion, and consequent increase of the dative interaction between the CO 5 sigma and the charged Ru atom, is the electronic origin of the distinct desorption dynamics. Ab initio molecular dynamics simulations of CO desorption from Ru(0001) and oxygen-coadsorbed Ru(0001) provide further insights into the surface bond-breaking process.
dc.description.fulltextYES
dc.description.indexedbyWOS
dc.description.indexedbyScopus
dc.description.issue15
dc.description.openaccessYES
dc.description.publisherscopeInternational
dc.description.sponsoredbyTubitakEuN/A
dc.description.sponsorshipUS Department of Energy, Basic Energy Science
dc.description.sponsorshipSwedish Research Council (VR)
dc.description.sponsorshipDepartment of Energy, Laboratory Directed Research and Development
dc.description.sponsorshipVolkswagenStiftung
dc.description.sponsorshipLCLS, Stanford University
dc.description.sponsorshipLawrence Berkeley National Laboratory (LBNL)
dc.description.sponsorshipUniversity of Hamburg
dc.description.sponsorshipCenter for Free Electron Laser Science (CFEL)
dc.description.versionPublisher version
dc.description.volume114
dc.identifier.doi10.1103/PhysRevLett.114.156101
dc.identifier.eissn1079-7114
dc.identifier.embargoNO
dc.identifier.filenameinventorynoIR00307
dc.identifier.issn0031-9007
dc.identifier.quartileQ1
dc.identifier.urihttps://doi.org/10.1103/PhysRevLett.114.156101
dc.identifier.wos352990700006
dc.keywordsAdsorbate interactions
dc.keywordsEmission-spectroscopy
dc.keywordsLaser
dc.keywordsOxidation
dc.keywordsElectron
dc.keywordsAdsorption
dc.keywordsMetal
dc.keywordsCoadsorption
dc.keywordsSurfaces
dc.keywordsOxygen
dc.language.isoeng
dc.publisherAmerican Physical Society (APS)
dc.relation.grantnoDE-AC02-76SF00515
dc.relation.grantnoFSP 301
dc.relation.ispartofPhysical Review Letters
dc.relation.urihttp://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/1332
dc.subjectMultidisciplinary physics
dc.titleStrong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast X-Ray spectroscopy and ab initio simulations
dc.typeJournal Article
dspace.entity.typePublication
local.contributor.kuauthorKaya, Sarp
local.publication.orgunit1College of Sciences
local.publication.orgunit2Department of Chemistry
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relation.isOrgUnitOfPublication.latestForDiscovery035d8150-86c9-4107-af16-a6f0a4d538eb
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