Quantum-Chemical Investigation of the Interaction of Water and Methanol Molecules with Surface Carboxyl Groups on Graphite |
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Authors: | Aksenenko E V Tarasevich Yu I |
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Institution: | (1) Institute of Colloid Chemistry and Water Chemistry, National Academy of Sciences of Ukraine, 42 Akademika Vernads'kogo Prospekt, 03680 Kyiv, Ukraine |
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Abstract: | A quantum-chemical investigation made of the adsorption of water and methanol at hydrophilic centers (carboxyl groups) on the partly oxidized surface of graphite was undertaken. The enthalpy of adsorption of water and methanol at such centers was determined. It was shown that water is adsorbed at the surface carboxyl groups in the form of dimers, while methanol is adsorbed in the form of single molecules. It was confirmed that the formation of clusters of water molecules in the vicinity of the hydrophilic center is a characteristic feature of the adsorption of water on the surface of graphite and other adsorbents. |
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Keywords: | adsorption quantum-chemical modelling graphite hydrophilic center carboxyl group |
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