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Aufsatz zugänglich unter
URN: urn:nbn:de:bvb:29-opus-38186
URL: http://www.opus.ub.uni-erlangen.de/opus/volltexte/2012/3818/
Kinetics of the sulfur oxidation on palladium: A combined in situ x-ray photoelectron spectroscopy and density-functional study
Gotterbarm, Karin ;
Luckas, Nicola ;
Höfert, Oliver ;
Lorenz, Michael P. A. ;
Streber, Regine ;
Papp, Christian ;
Viñes, Francesc ;
Steinrück, Hans-Peter ;
Görling, Andreas
| Originalveröffentlichung: |
| (2012) Journal of Chemical Physics 136.9 (2012): 06.11.2012 <http://jcp.aip.org/resource/1/jcpsa6/v136/i9/p094702_s1> |
| pdf-Format:
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| SWD-Schlagwörter: |
| - |
| Freie Schlagwörter (Englisch): |
| ab initio calculations , density functional theory , oxidation , palladium , reaction kinetics |
| PACS - Klassifikation: |
| 82.65.+r , 82.80.Pv , 82.20.Hf , 82.20.Rp , 82.30.Fi |
| Collection: |
| Universität Erlangen-Nürnberg / Allianzlizenzen / 2012 |
| Fakultät: |
| Naturwissenschaftliche Fakultät |
| DDC-Sachgruppe: |
| Chemie |
| Dokumentart: |
| Aufsatz |
| Sprache: |
| Englisch |
| Erstellungsjahr: |
| 2012 |
| Publikationsdatum: |
| 08.11.2012 |
| Kurzfassung in Englisch: |
| We studied the reaction kinetics of sulfur oxidation on the Pd(100) surface by in situ high resolution x-ray photoelectron spectroscopy and ab initio density functional calculations. Isothermal oxidation experiments were performed between 400 and 500 K for small amounts (∼0.02 ML) of preadsorbed sulfur, with oxygen in large excess. The main stable reaction intermediate found on the surface is SO4, with SO2 and SO3 being only present in minor amounts. Density-functional calculations depict a reaction energy profile, which explains the sequential formation of SO2, SO3, and eventually SO4, also highlighting that the in-plane formation of SO from S and O adatoms is the rate limiting step. From the experiments we determined the activation energy of the rate limiting step to be 85 ± 6 kJ mol−1 by Arrhenius analysis, matching the calculated endothermicity of the SO formation. |
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