Source:http://linkedlifedata.com/resource/pubmed/id/21303149
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
5
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| pubmed:dateCreated |
2011-2-9
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| pubmed:abstractText |
Employing the first-principles pseudopotential plane-wave methods and nudged-elastic-band simulations, we studied the reaction of CO oxidation on Pd-decorated Au(111) surface. We found that the contiguous Pd ensembles are required for the CO + O(2) reaction. Interestingly, Pd dimer is an active site for the two-step reaction of CO+O(2)?OOCO?CO(2)+O, and a low energy barrier (0.29 eV) is found for the formation of the intermediate metastable state (OOCO) compared to the barrier of 0.69 eV on Pd trimer. Furthermore, the residual atomic O in the CO + O(2) reaction can be removed by another CO on Pd dimer with the barrier of 0.56 eV close to the value of 0.52 eV on Pd monomer via Langmuir-Hinshelwood mechanism. The higher energy barriers (0.96 and 0.64 eV) are also found for the CO + O reaction on Pd trimers. The calculated results indicate Pd dimer is highly reactive for CO oxidation by O(2) via association mechanism on Pd-decorated Au(111) surface.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Feb
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| pubmed:issn |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
7
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| pubmed:volume |
134
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
054704
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| pubmed:year |
2011
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| pubmed:articleTitle |
Catalytic activity of Pd ensembles over Au(111) surface for CO oxidation: a first-principles study.
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| pubmed:affiliation |
College of Materials Science and Engineering, Hunan University, ChangSha 410082, China. dwyuan@hnu.edu.cn
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| pubmed:publicationType |
Journal Article
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