Source:http://linkedlifedata.com/resource/pubmed/id/16526733
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
10
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| pubmed:dateCreated |
2006-3-10
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| pubmed:abstractText |
First-principle density functional theory (DFT) calculations on the electronic state and structure of a [Co2+]2/gamma-Al2O3 model catalyst have been performed in relation to catalysis for unique NO-CO reactions on a Co2+ ensemble/gamma-Al2O3 catalyst. The DFT calculations reveal that a bulk structure of gamma-Al2O3 is energetically most favorable when aluminum vacancies are evenly dispersed at octahedral sites, and that the (110) plane is exposed as a top-most layer by its neutrality. Two Co2+ ions on the (110) surface are supported adjacently to each other in a tetrahedral symmetry. The calculations also demonstrate that the vacant d orbitals of the two Co2+ ions are directed toward each other, which brings about an adsorbate-adsorbate interaction between two molecules which adsorb on each of the Co2+ ions. This may be an origin of the unique aspect of Co2+ ensemble/gamma-Al2O3 catalysis.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Mar
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| pubmed:issn |
1520-6106
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
16
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| pubmed:volume |
110
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
4929-36
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| pubmed:year |
2006
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| pubmed:articleTitle |
Density functional theoretical calculations for a Co2/gamma-Al2O3 model catalyst: structures of the gamma-Al2O3 bulk and surface and attachment sites for Co2+ ions.
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| pubmed:affiliation |
Department of Chemistry, Graduate School of Science, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
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| pubmed:publicationType |
Journal Article
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