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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

Xin, H., LaRue, J., Öberg, H., Beye, M., Dell’Angela, M., Turner, J., et al. (2015). Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations. Physical Review Letters, 114(15): 156101. doi:10.1103/PhysRevLett.114.156101.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0026-CA87-1 Version Permalink: https://hdl.handle.net/21.11116/0000-0005-1EDA-5
Genre: Journal Article

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 Creators:
Xin, H.1, 2, Author
LaRue, J.1, Author
Öberg, H.3, Author
Beye, M.1, 4, Author
Dell’Angela, M.5, Author
Turner, J. J.6, Author
Gladh, J.3, Author
Ng, M. L.1, Author
Sellberg, J. A.1, 3, Author
Kaya, S.1, Author
Mercurio, G.5, Author
Hieke, F.5, Author
Nordlund, D.7, Author
Schlotter, W. F.6, Author
Dakovski, G. L.6, Author
Minitti, M. P.6, Author
Föhlisch, A.4, 8, Author
Wolf, Martin9, Author           
Wurth, W.5, 10, Author
Ogasawara, H.7, Author
Nørskov, J. K.1, 2, AuthorÖström, H.3, AuthorPettersson, L. G. M.3, AuthorNilsson, A.1, 3, 7, AuthorAbild-Pedersen, F.1, Author more..
Affiliations:
1SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA, ou_persistent22              
2SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 95305, USA, ou_persistent22              
3Department of Physics, AlbaNova University Center, Stockholm University, SE-10691 Stockholm, Sweden, ou_persistent22              
4Helmholtz Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany, ou_persistent22              
5University of Hamburg and Center for Free Electron Laser Science, Luruper Chausse 149, D-22761 Hamburg, Germany, ou_persistent22              
6Linac Coherent Light Source, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA, ou_persistent22              
7Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA, ou_persistent22              
8Fakultät für Physik und Astronomie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Potsdam, Germany, ou_persistent22              
9Physical Chemistry, Fritz Haber Institute, Max Planck Society, ou_634546              
10DESY Photon Science, Notkestrasse 85, 22607 Hamburg, Germany, ou_persistent22              

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 Abstract: We 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 5σ 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.

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Language(s): eng - English
 Dates: 2014-10-282015-04-16
 Publication Status: Issued
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.114.156101
 Degree: -

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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 114 (15) Sequence Number: 156101 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1