Abstract
Quantum-chemical calculations of the cyanide ion adsorption from aqueous solutions on copper metals are performed for the first time in a combined molecular–continuum model of polar solvent. The calculations use the cluster model of the surface and are carried out by the density functional in the B3LYP version. The effect of the adsorption system's polar dielectric environment is considered in a self-consistent reactive field model, namely, the SCIPCM model. The dielectric cavity is built in SCIPCM self-consistently with the particle's electron density distribution in solution. Calculations show that the CN– adsorption energy decreases in the sequence Au > Cu > Ag. The calculated energy agrees best with the experimental data when the molecular–continuum model is used, rather than the simpler molecular and continuum models.
Similar content being viewed by others
REFERENCES
Vishomirskis, R.M., Kinetika elektroosazhdeniya metallov iz kompleksnykh elektrolitov (The Kinetics of Metal Electrodeposition from Complex-Composition Electrolytes), Moscow: Nauka, 1969.
Frisch, M.J., Trucks, G.W., Schlegel, H.B., et al., Gaussian 98, Pittsburgh: Gaussian, 1995, Rev. A.7.
Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 5648.
Lee, C., Yang, W., and Parr, R.G., Phys. Rev. B: Condens. Matter, 1988, vol. 37, p. 785.
Hay, R.J. and Wadt, W.R., J. Chem. Phys., 1985, vol. 82, p. 270.
Hehre, W.J., Radom, L., Schleyer, P.V.R., and Pople, J.A., Ab Initio Molecular Orbital Theory, New York: Wiley, 1986.
Forresman, J.B., Keith, T.A., Wiberg, K.B., et al., J. Phys. Chem., 1996, vol. 100, p. 16 098.
Kuznetsov, An.M., Reinhold, J., and Lorenz, W., J. Electroanal. Chem., 1984, vol. 164, p. 167.
Kuznetsov, An.M. and Reinhold, J., Z. Phys. Chem. (Leipzig), 1986, vol. 267, p. 824.
Kuznetsov, An.M., Nazmutdinov, R.R., and Shapnik, M.S., Elektrokhimiya, 1987, vol. 23, p. 1368.
Kuznetsov, An.M., Nazmutdinov, R.R., and Shapnik, M.S., Electrochim. Acta, 1989, vol. 34, p. 1821.
Rybarsky, M.W., Luedtke, W.D., and Landman, U., Phys. Rev. B: Condens. Matter, 1985, vol. 32, p. 1430.
Nazmutdinov, R.R. and Shapnik, M.S., Electrochim. Acta, 1996, vol. 41, p. 2253.
Ignaczak, A. and Gomes, J.A.N.F., J. Electroanal. Chem., 1997, vol. 420, p. 209.
Anderson, S., Nyberg, C., and Tengstal, C.G., Chem. Phys. Lett., 1984, vol. 104, p. 305.
Valette, G., J. Electroanal. Chem., 1982, vol. 139, p. 285.
Thiel, A. and Madey, T., Surf. Sci. Rep., 1987, vol. 7, no. 6-8, p. 211.
Kuznetsov, An.M., Maslii, A.N., and Shapnik, M.S., Elektrokhimiya, 2000, vol. 36, no. 8.
Rogozhnikov, N.A. and Bek, R.Yu., Elektrokhimiya, 1980, vol. 16, p. 662.
Rogozhnikov, N.A. and Bek, R.Yu., Elektrokhimiya, 1996, vol. 32, p. 1444.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Kuznetsov, A.M., Maslii, A.N. & Shapnik, M.S. Molecular–Continuum Model for the Cyanide Ion Adsorption from Aqueous Solutions on Copper Metals. Russian Journal of Electrochemistry 36, 1309–1313 (2000). https://doi.org/10.1023/A:1026607915397
Issue Date:
DOI: https://doi.org/10.1023/A:1026607915397