These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: 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.
    Author: Taniike T, Tada M, Morikawa Y, Sasaki T, Iwasawa Y.
    Journal: J Phys Chem B; 2006 Mar 16; 110(10):4929-36. PubMed ID: 16526733.
    Abstract:
    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.
    [Abstract] [Full Text] [Related] [New Search]