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  Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere

Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlögl, R., & Piccinin, S. (2015). Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere. Physical Chemistry Chemical Physics, 17(14), 9288-9312. doi:10.1039/C5CP00342C.

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 Creators:
Jones, Travis1, 2, Author              
Rocha, Tulio2, Author              
Knop-Gericke, Axel2, Author              
Stampfl, Catherine3, Author
Schlögl, Robert2, Author              
Piccinin, Simone1, Author
Affiliations:
1CNR-IOM Democritos, c/o SISSA, via Bonomea 265 I-34136, Trieste, Italy , ou_persistent22              
2Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
3School of Physics, The University of Sydney, Sydney, Australia, ou_persistent22              

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 Abstract: We report on a combined density functional theory and experimental study of the O1s binding energies and X-ray Absorption Near Edge Structure (XANES) of a variety of oxygen species on Ag(111) and Ag(110) surfaces. Our theoretical spectra agree with our measured results for known structures, including the p(Nx1) reconstruction of the Ag(110) surface and the p(4x4) reconstruction of the Ag(111) surface. Combing the O1s binding energy and XANES spectra yields unique spectroscopic fingerprints, allowing us to show that unreconstructed atomic oxygen is likely not present on either surface at equilibrium conditions under oxygen chemical potentials typical for ethylene epoxidation. Furthermore, we find no adsorbed or dissolved atomic species whose calculated spectroscopic features agree with those measured for the oxygen species believed to catalyze the partial oxidation of ethylene.

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Language(s): eng - English
 Dates: 2015-01-192015-03-032015-03-032015-04-14
 Publication Status: Published in print
 Pages: 25
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C5CP00342C
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 17 (14) Sequence Number: - Start / End Page: 9288 - 9312 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1