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On the molecular models of lewis acid sites on the surface of γ-Al2O3 and in zeolites: a density functional study of CO adsorption

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Abstract

Adsorption complexes of CO-Lewis acid sites with 3- and 5-coordinated Al3+ are modeled by the density functional method using the cluster approach. Cluster models of the site with 4-coordinated Al3+ on the surface of γ-Al2O3 and in zeolites are suggested. For these models of adsorption complexes, C-O vibration frequencies are calculated and the energetics of CO adsorption is evaluated.

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Authors and Affiliations

  1. G. K. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, USSR

    M. A. Milov, S. F. Ruzankin & G. M. Zhidomirov

Authors
  1. M. A. Milov
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  2. S. F. Ruzankin
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  3. G. M. Zhidomirov
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Additional information

Translated fromZhurnal Struktumoi Khimii, Vol. 38, No. 5, pp. 834–839, September–October, 1997.

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Milov, M.A., Ruzankin, S.F. & Zhidomirov, G.M. On the molecular models of lewis acid sites on the surface of γ-Al2O3 and in zeolites: a density functional study of CO adsorption. J Struct Chem 38, 698–702 (1997). https://doi.org/10.1007/BF02763880

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  • DOI: https://doi.org/10.1007/BF02763880

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