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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
Yu. I. Tarasevich, Teor. Éksp. Khim., 37, No. 1, 199-215 (2001).
R. Sh. Vartapetyan and A. M. Voloshchuk, Usp. Khim., 64, No. 11, 1055-1072 (1995).
E. V. Aksenenko and Yu. I. Tarasevich, Adsorp. Sci. Technol., 14, No. 6, 383-391 (1996).
Yu. I. Tarasevich, A. I. Zhukova, E. V. Aksenenko, and S. V. Bondarenko, Adsorp. Sci. Technol., 15, No. 7, 497-505 (1997).
J. K. Brennan, T. J. Bandosz, K. T. Thompson, and K. E. Gubbins, Colloids Surf. A, 187/188, 539-568 (2001).
H. P. Boehm, Catalysis. Stereochemistry and Mechanisms of Organic Reactions [Russian translation], Mir, Moscow (1968), pp. 186-288.
J. J. P. Stewart, J. Comput. Chem., 10, No. 1, 209-221 (1989).
J. J. P. Stewart, MOPAC 2000.00 Manual, Fujitsu Limited, Tokyo (1999).
Yu. I. Tarasevich, Colloids Surf. A, 176, 267-262 (2001).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Aksenenko, E.V., Tarasevich, Y.I. Quantum-Chemical Investigation of the Interaction of Water and Methanol Molecules with Surface Carboxyl Groups on Graphite. Theoretical and Experimental Chemistry 38, 109–113 (2002). https://doi.org/10.1023/A:1016040117701
Issue Date:
DOI: https://doi.org/10.1023/A:1016040117701