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• W2004621279 endingPage "4936" @default.
• W2004621279 startingPage "4929" @default.
• W2004621279 abstract "First-principle density functional theory (DFT) calculations on the electronic state and structure of a [Co2+]2/γ-Al2O3 model catalyst have been performed in relation to catalysis for unique NO−CO reactions on a Co2+ ensemble/γ-Al2O3 catalyst. The DFT calculations reveal that a bulk structure of γ-Al2O3 is energetically most favorable when aluminum vacancies are evenly dispersed at octahedral sites, and that the (110) plane is exposed as a topmost 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/γ-Al2O3 catalysis." @default.
• W2004621279 created "2016-06-24" @default.
• W2004621279 creator A5010832615 @default.
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• W2004621279 creator A5050292608 @default.
• W2004621279 creator A5068469551 @default.
• W2004621279 creator A5086047381 @default.
• W2004621279 date "2006-02-22" @default.
• W2004621279 modified "2023-10-01" @default.
• W2004621279 title "Density Functional Theoretical Calculations for a Co₂/γ-Al₂O₃ Model Catalyst: Structures of the γ-Al₂O₃ Bulk and Surface and Attachment Sites for Co²⁺ Ions" @default.
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• W2004621279 doi "https://doi.org/10.1021/jp057341p" @default.
• W2004621279 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16526733" @default.
• W2004621279 hasPublicationYear "2006" @default.
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