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  Insights into the electronic structure of the oxygen species active in alkene epoxidation on silver

Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlögl, R., & Piccinin, S. (2015). Insights into the electronic structure of the oxygen species active in alkene epoxidation on silver. ACS Catalysis, 5(10), 5846-5850. doi:10.1021/acscatal.5b01543.

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acscatal.5b01543.pdf (Publisher version), 861KB
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acscatal.5b01543.pdf
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2015
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ACS

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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              
3The University of Sydney, Sydney, New South Wales 2006, Australia, ou_persistent22              

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Free keywords: silver, oxygen, ethylene, epoxidation, X-ray photoelectron spectroscopy, density functional theory
 Abstract: Extensive density functional theory calculations of the O1s binding energies, adsorption energies, and the experimentally measured in situ X-ray photoelectron spectra of oxygen on silver are reported in an effort to clarify which species are present during ethylene epoxidation. We find that the O1s binding energy of an oxygen adatom increases near linearly with its adsorption energy due to the ionic nature of the Ag/O interaction. Thus, contrary to widespread assignments, a weakly bound oxygen adatom does not account for the electrophilic species with an O1s binding energy of 530 eV that is thought to be active in ethylene epoxidation. Instead, we show that the only species with O1s binding energies near 530 eV are covalently bound, which we find in our calculations, for example, when hydrogen or carbon are present.

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Language(s): eng - English
 Dates: 2015-09-012015-09-012015-10-02
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acscatal.5b01543
 Degree: -

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Title: ACS Catalysis
  Abbreviation : ACS Catal.
Source Genre: Journal
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Publ. Info: Washington, DC : ACS
Pages: 5 Volume / Issue: 5 (10) Sequence Number: - Start / End Page: 5846 - 5850 Identifier: Other: 2155-5435
CoNE: https://pure.mpg.de/cone/journals/resource/2155-5435