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Modeling of adsorption water complexes on the graphite surface using the atom-atom potential method

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Abstract

Modeling of adsorption water complexes on the basal and lateral faces of graphite has been done using the Scheraga atom-atom potential. It was found that the lowest energy corresponds to water adsorption on oxidized areas of the graphite surface. Calculated energy parameters and geometric structure of adsorption water complexes were used to interpret the abnormally small chemical shift of protons in the adsorbed water molecules previously observed in the NMR spectra.

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Authors and Affiliations

  1. Institute of Surface Chemistry, Academy of Sciences of Ukraine, Kiev

    K. V. Pogorelyi & V. V. Turov

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  1. K. V. Pogorelyi
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  2. V. V. Turov
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 29, No. 3, pp. 219–225, May–June, 1993.

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Pogorelyi, K.V., Turov, V.V. Modeling of adsorption water complexes on the graphite surface using the atom-atom potential method. Theor Exp Chem 29, 149–153 (1994). https://doi.org/10.1007/BF00531171

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  • DOI: https://doi.org/10.1007/BF00531171

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