Abstract
The fluoride ion adsorption from a gas phase on various faces of a single crystal of silver is studied by a density functional method within a cluster model for metal. The adsorption bond energy is found to increase in the series Ag(100) < Ag(111) < Ag(311) < Ag(110). A substantial structural and energetic heterogeneity of various adsorption sites is revealed. The results are utilized to simulate the electrochemical interface between individual faces of a single crystal of silver and aqueous solutions containing the fluoride ion. It is assumed that the adsorption potential may be represented as the sum of two contributions, one of which describes the metal–ion interaction and the other, the ion solvation energy. The plotted adsorption terms take into account partial degradation of the fluoride ion when adsorbed from an aqueous solution. Estimates of discreteness of the electrical double layer are presented. A conclusion on the maximum manifestation of specific adsorption of the fluoride ion for the Ag(100) face is made.
REFERENCES
Grahame, D.C., Chem. Rev., 1947, vol. 41, p. 441.
Dutkievich, E. and Parsons, R., J. Electroanal. Chem., 1966, vol. 70, p. 100.
Hurwitz, H.D., J. Electroanal. Chem., 1965, vol. 10, p. 35.
Frumkin, A.N., Damaskin, B.B., Grigoryev, N.B., and Bagotskaya, I.N., Electrochim. Acta, 1974, vol. 19, p. 69.
Valette, G. and Hamelin, A., J. Electroanal. Chem., 1973, vol. 45, p. 301.
Vitanov, T., Popov, A., and Sevastyanov, E., J. Electroanal. Chem., 1982, vol. 142, p. 289.
Kolb, D.M., Z. Phys. Chem. N.F., 1987, vol. 154, p. 179.
Doubova, L. and Trasatti, S., Electrochim. Acta, 1997, vol. 42, p. 785.
Bacchetta, M., Trasatti, S., Doubova, L., and Hamelin, A., J. Electroanal. Chem., 1988, vol. 255, p. 237.
Valette, G., J. Electroanal. Chem., 1981, vol. 122, p. 285.
Valette, G., J. Electroanal. Chem., 1982, vol. 138, p. 37.
Bacchetta, M., Trasatti, S., Doubova, L., and Hamelin, A., J. Electroanal. Chem., 1986, vol. 200, p. 389.
Shiffrin, D.J., Trans. Faraday Soc., 1971, vol. 67, p. 3318.
Russell, A.E., Lin, A.S., and O’Grady, W.E., J. Chem. Soc., Faraday Trans., 1993, vol. 89, p. 195.
Valette, G., J. Electroanal. Chem., 1989, vol. 269, p. 191.
Veggini, F., Trasatti, S., and Doubova, L., J. Electroanal. Chem., 1994, vol. 378, p. 125.
Trasatti, S. and Doubova, L., J. Chem. Faraday Trans., 1995, vol. 91, p. 3311.
Doubova, L.M., Hamelin, A., Stoicovic, L., and Trasatti, S., J. Electroanal. Chem., 1992, vol. 325, p. 197.
Weissman, M. and Cohan, N.V., J. Electroanal. Chem., 1983, vol. 146, p. 171.
Jauregui, M., Cohan, N.V., and Weissman, M., J. Electroanal. Chem., 1984, vol. 163, p. 381.
Bagus, P.S., Pacchioni, G., and Philpott, M.R., J. Chem. Phys., 1989, vol. 90, p. 4287.
Ignaczak, A. and Gomes, J.A.N.F., J. Electroanal. Chem., 1997, vol. 420, p. 71.
Koper, M.T.M. and van Santen, R.A., Surf. Sci., 1999, vol. 422, p. 118.
Nazmutdinov, R.R. and Shapnik, M.S., Electrochim. Acta, 1996, vol. 41, p. 2253.
Nazmutdinov, R.R., Zinkicheva, T.T., and Shapnik, M.S., Elektrokhimiya, 1999, vol. 35, p. 1249.
Hay, P.J. and Wadt, W.R., J. Chem. Phys., 1985, vol. 82, p. 270.
Here, W.J., Radom, L., Schleyer, P.V.R., and Pople, J.A., Ab Initio Molecular Orbital Theory, New York: Wiley, 1986.
Gaussian 98, Revision A.11, Pittsburgh (PA): Gaussian Inc., 1998.
Kratkaya khimicheskaya entsiklopediya (A Concise Encyclopedia of Chemistry), Moscow: Sovetskaya Entsiklopediya, 1961, vol. 4.
Mulliken, R.S., J. Chem. Phys., 1962, vol. 36, p. 3428.
Foster, J.P. and Weinhold, F., J. Am. Chem. Soc., 1980, vol. 102, p. 7211.
Kairys, V. and Head, J.D., Surf. Sci., 1999, vol. 440, p. 169.
Nazmutdinov, R.R., Zinkicheva, T.T., Probst, M., and Lust, E., Abstracts of Papers, 28th Int. Conf. on Solution Chemistry, Aug. 23–28, 2003, Debrecen (Hungary), Debrecen, 2003, p. 223.
Schmickler, W., Chem. Phys. Lett., 1995, vol. 237, p. 152.
Cotton, F.A. and Wilkinson, G., Inorganic Chemistry, New York: Wiley, 1967.
Harrison, W.A., Electronic Structure and the Properties of Solids, San Francisco: W.H. Freeman, 1980.
Ignaczak, A., Gomes, J.A.N.F., and Romanowski, S., J. Electroanal. Chem., 1998, vol. 450, p. 175.
Gao, P. and Weaver, M.J., J. Phys. Chem., 1986, vol. 90, p. 4057.
Car, R. and Parinello, M., Phys. Rev. Lett., 1985, vol. 55, p. 2471.
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Translated from Elektrokhimiya, Vol. 41, No. 2, 2005, pp. 232–238.
Original Russian Text Copyright © 2005 by Nazmutdinov, Zinkicheva.
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Nazmutdinov, R.R., Zinkicheva, T.T. Adsorption of the fluoride ion on the surface of various faces of a single crystal of silver: a quantum-chemical study. Russ J Electrochem 41, 206–212 (2005). https://doi.org/10.1007/s11175-005-0035-x
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DOI: https://doi.org/10.1007/s11175-005-0035-x