Molecular-continuum model for the cyanide ion adsorption from aqueous solutions on copper metals

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.