Molecular statistical theory of adsorption for hydrocarbons on graphite. Effect of polarizability anisotropy in adsorption potential calculations

Claire Vidal-Madjar, Erika Bekassy-Molnar

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The molecular statistical theory of adsorption taking into account the high anisotropic polarizability tensor of graphite has been applied to the calculation of the second adsorbate/surface virial coefficient and the isosteric heat of adsorption of various hydrocarbons on graphite for zero surface coverage. The anisotropic adsorption potential model carried out for methane and benzene adsorbed on the basal (0001) graphite surface predicts values which are in good agreement with the results of gas-chromatographic and static-adsorption measurements on graphitized carbon blacks. For methane, the C⋯C distance and the vibration frequencies perpendicular to the graphite surface, calculated at 0 K, are close to the structural data of the adsorbed layer as measured from neutron scattering techniques at low temperature. The major role of the adsorbate polarizability in adsorption potential calculations is demonstrated in the prediction of naphthalene, phenanthrene, and anthracene relative adsorption on graphite.

Original languageEnglish
Pages (from-to)232-238
Number of pages7
JournalJournal of physical chemistry
Issue number2
Publication statusPublished - Dec 1 1984


ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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