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

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There has been considerable debate regarding the structure and properties of cobalt-substituted aluminophosphate catalysts. In particular, the coordination environment, Co-O bond lengths and oxidation state are all thought to have important effects on the catalytic effectiveness of the material. This paper uses both atomistic modeling and quantum mechanical based methods to probe the local structure both of possible framework and extra-framework cobalt sites. The authors find that in the case of tetrahedral geometries, the bond lengths are similar to those found in cobalt oxides and measured from EXAFS experiments. The attractiveness of the cobalt sites for the direct binding of ... continued below

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4 p.

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

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There has been considerable debate regarding the structure and properties of cobalt-substituted aluminophosphate catalysts. In particular, the coordination environment, Co-O bond lengths and oxidation state are all thought to have important effects on the catalytic effectiveness of the material. This paper uses both atomistic modeling and quantum mechanical based methods to probe the local structure both of possible framework and extra-framework cobalt sites. The authors find that in the case of tetrahedral geometries, the bond lengths are similar to those found in cobalt oxides and measured from EXAFS experiments. The attractiveness of the cobalt sites for the direct binding of molecular oxygen is also investigated to assess the likelihood of the use of this oxidant in a catalytic process. In order to benchmark the computational methods calculations are also performed on a model biological system which is known to bind molecular oxygen reversibly. The authors find no evidence for direct oxygen binding in the zeolite models for a five coordinated framework cobalt center.

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4 p.

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OSTI as DE98003472

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

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  • Other: DE98003472
  • Report No.: LA-UR--98-449
  • Report No.: CONF-980734--
  • Grant Number: W-7405-ENG-36
  • Office of Scientific & Technical Information Report Number: 661446
  • Archival Resource Key: ark:/67531/metadc702515

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  • July 1998

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  • Sept. 12, 2015, 6:31 a.m.

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  • May 5, 2016, 7:24 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, July 1998; New Mexico. (digital.library.unt.edu/ark:/67531/metadc702515/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.