Theoretical studies of the structure and properties of cobalt-substituted aluminophosphates

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Quantum chemical and atomistic forcefield based methods have been used to investigate models for the substitution of cobalt into aluminophosphate molecular sieves. Atomistic methods based on the Mott-Littleton approach were used to develop approximate models for cobalt substituted at the aluminum site in the AlPO{sub 4}-5 structure and from these structures clusters were constructed for quantum chemical calculations. The effect of termination with both hydride and hydroxyl groups was assessed. Full and constrained geometry optimization were performed to obtain geometrical parameters for the models which were compared to experimental data. Further calculations were performed on adducts consisting of the cluster ... continued below

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7 p.

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Henson, N.J.; Hay, P.J. & Redondo, A. December 31, 1998.

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Quantum chemical and atomistic forcefield based methods have been used to investigate models for the substitution of cobalt into aluminophosphate molecular sieves. Atomistic methods based on the Mott-Littleton approach were used to develop approximate models for cobalt substituted at the aluminum site in the AlPO{sub 4}-5 structure and from these structures clusters were constructed for quantum chemical calculations. The effect of termination with both hydride and hydroxyl groups was assessed. Full and constrained geometry optimization were performed to obtain geometrical parameters for the models which were compared to experimental data. Further calculations were performed on adducts consisting of the cluster models and small molecules to determine whether direct binding to the cobalt center is possible. The calculations were used to determine the stability of models proposed in the literature. Cobalt-substituted aluminophosphates have been shown to be active catalysts in a number of reactions including the homogeneous oxidation of cyclohexane to cyclohexanone.

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7 p.

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OSTI as DE99001841

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  • 12. international zeolite conference, Baltimore, MD (United States), 5-10 Jul 1998

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  • Other: DE99001841
  • Report No.: LA-UR--98-2900
  • Report No.: CONF-980734--
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 319615
  • Archival Resource Key: ark:/67531/metadc682761

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  • December 31, 1998

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  • July 25, 2015, 2:20 a.m.

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  • May 20, 2016, 1:56 p.m.

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Henson, N.J.; Hay, P.J. & Redondo, A. Theoretical studies of the structure and properties of cobalt-substituted aluminophosphates, article, December 31, 1998; New Mexico. (digital.library.unt.edu/ark:/67531/metadc682761/: accessed November 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.