Electrical charges as catalysts of chemical reactions on a solid surface

Abstract

Purpose. To determine the change dependency of the potential energy of the chemical bond of a diatomic molecule on the value of the point charge and its distance to the bond using quantum mechanical calculation. Methodology. Numerical simulation of a quantum mechanical system consisting of a point charge and a diatomic molecule interacting with each other. Findings. The quantum-mechanical problem of the effect of an external Coulomb center on the chemical bond of diatomic molecules is solved. Originality. A quantum mechanical model of a physical system consisting of three interacting Coulomb centers (there is a chemical bond between two of them) is developed. The model makes it possible to understand the dynamics of the interaction of a molecule with an ion, the charge of which can be characterized by either integers or fractional numbers. The change in the energy of the chemical bond in the ion field depending on the distance to the bond and the magnitude of the charge is established. Practical value. The developed technique for calculating the energy of a chemical bond as a function of the magnitude of the electric charge was used in the development of the method for growing single crystals of metastable diamond, in calculating the limits of the chemical bond stability in metal azides, in developing the way of additional harmful gases formation during rock blasting and in calculating the stability of nanoscale hydrocarbon chains in coal, and others. The method can be used to decide on the catalyst and control the catalytic reactions.