Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd(4) clusters : A density functional study
(c) 2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 31(2010), 13 vom: 01. Okt., Seite 2476-82 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Palladium 5TWQ1V240M Carbon Monoxide 7U1EE4V452 Oxygen S88TT14065 |
| Zusammenfassung: | (c) 2010 Wiley Periodicals, Inc. We present the results of a density functional calculation on adsorption of O(2), CO, and their coadsorption at various sites of neutral, cationic, and anionic Pd(4) clusters. For all the clusters, the dissociative adsorption of oxygen sitting on Pd bridge sites is found to be preferable. Both O(2) and CO binding energies are found to be higher for the anionic Pd(4) cluster followed by cationic and neutral cluster. However, binding energies of O(2) or CO in the coadsorption complexes follow the trend: anionic > neutral > cationic |
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| Beschreibung: | Date Completed 14.01.2011 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21541 |