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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21541
|2 doi
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|a eng
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|a Kalita, Bulumoni
|e verfasserin
|4 aut
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|a Adsorption of CO on oxygen preadsorbed neutral and charged gas phase Pd(4) clusters
|b A density functional study
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 14.01.2011
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2010 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Palladium
|2 NLM
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|a 5TWQ1V240M
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|a Carbon Monoxide
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|a 7U1EE4V452
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|a Oxygen
|2 NLM
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|a S88TT14065
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|a Deka, Ramesh C
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 13 vom: 01. Okt., Seite 2476-82
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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|g volume:31
|g year:2010
|g number:13
|g day:01
|g month:10
|g pages:2476-82
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|u http://dx.doi.org/10.1002/jcc.21541
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