Theoretical Investigation of the Effect of Silane Compounds on the Corrosion Behavior of Metals

Abstract

A range of procedures used in current technology help diminish or completely eradicate the harmful effects of corrosion on metals and their alloys. The use of inhibitors that slow the corrosion rate is the most frequently used technique. Inhibitors can be purchased as already prepared chemicals with organic or inorganic structures or created via green chemistry from elements already present in nature. The important thing here is to be able to choose the inhibitor to be used. One of the basic principles of corrosion protection applications is that the cost of corrosion protection is much cheaper than directly replacing the material. For this reason, the use of DFT (Density Functional Theory) gives important clues in the correct selection of the inhibitor, since the number of experimental applications and the harmful effects of the chemicals to be used are reduced, and the loss of labor and time is minimized. In this study, two potential molecules that can be considered as inhibitors, trimethyl methoxy silane and trivinyl ethoxy silane, were optimized with the 6-311G base set with the DFT B3LYP approach in order to elucidate their use as inhibitors, then Mulliken charges, HOMO and LUMO energies, and dipole moments of each atom in the molecule were determined.