Abstract
We develop a computer model of the electrochemical behavior of a metal-electrolyte interface based on the joint application of the MNDO semiempirical quantum-chemical and molecular-dynamic methods. We consider the evolution of metal-environment systems and study in detail the thermodynamic and kinetic features of establishing the adsorption-desorption equilibrium for the cluster systems FeCu-aqueous electrolyte and FeCr-aqueous electrolyte. We calculate the following electrolytic micropotentials: absolute for a hydrogen electrode and relative for copper, zinc, iron, α-brass, and iron-chromium alloy, which are in good agreement with experimental data.
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