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  Oxidation of Ethylene on Oxygen Reconstructed Silver Surfaces

Jones, T., Wyrwich, R., Böcklein, S., Rocha, T. C. R., Carbonio, E., Knop-Gericke, A., et al. (2016). Oxidation of Ethylene on Oxygen Reconstructed Silver Surfaces. The Journal of Physical Chemistry C, 120(50), 28630-28638. doi:10.1021/acs.jpcc.6b10074.

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 Creators:
Jones, Travis1, Author              
Wyrwich, Regina2, Author
Böcklein, Sebastian2, Author
Rocha, Tulio C. R.3, Author
Carbonio, Emilia1, 4, Author              
Knop-Gericke, Axel1, Author              
Schlögl, Robert1, Author              
Günther, Sebastian5, Author
Wintterlin, Joost2, Author
Piccinin, Simone6, Author
Affiliations:
1Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
2Department Chemie, Ludwig-Maximilians-Universität München, Butenandtstraße 5-13, 81377 Munich, Germany, ou_persistent22              
3Brazilian Synchrotron Light Laboratory, Caixa Postal 6192, CEP 13083-970, Campinas, Brazil, ou_persistent22              
4Chemie Department, Technische Universität München, Lichtenbergstraße 4, 85748 Garching, Germany, ou_persistent22              
5CNR-IOM DEMOCRITOS, Consiglio Nazionale delle Ricerche—Istituto Officina dei Materiali, c/o SISSA, Via Bonomea 265, 34136 Trieste, Italy, ou_persistent22              
6Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, BESSY II, Albert-Einstein-Straße 15, 12489 Berlin, Germany, ou_persistent22              

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 Abstract: We report on theoretical and experimental studies of the reactivity of ethylene with oxygen in two well-known oxygen induced surface reconstructions on silver, the p(2 × 1) reconstruction on the Ag(110) surface and the p(4 × 4) reconstruction on the Ag(111) surface. Density functional theory calculations demonstrate that ethylene can react with oxygen on both surfaces to form an oxametallacycle that can decompose into either ethylene oxide or a CO2 precursor, acetaldehyde. The activation energy associated with acetaldehyde formation is predicted to be 0.4 eV lower than that associated with epoxide formation on both surfaces, though we find lower barriers for all elementary steps on the p(4 × 4) reconstruction due to its unique structural dynamics. Our calculations predict these dynamics make the p(4 × 4) reconstruction active in acetaldehyde formation at room temperature. Experiments performed by exposing the p(4 × 4) reconstruction to ethylene at room temperature support this finding with CO2, the only carbonaceous product formed during temperature-programmed desorption. Our results unambiguously demonstrate that, alone, these oxygen reconstructions are not selective in ethylene epoxidation on silver.

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 Dates: 2016-11-222016-10-052016-11-222016-12-22
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.6b10074
 Degree: -

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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: 9 Volume / Issue: 120 (50) Sequence Number: - Start / End Page: 28630 - 28638 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766