Corrosion inhibition abilities of phytochemicals: a combined computational studies
Rajesh Haldhar, Seong‐Cheol Kim, Авни Бериша, Valbonë Mehmeti, Lei Guo
Abstract
In this present investigation, the anti-corrosion abilities of phytochemicals such as eugenol, methyl eugenol, and cinnamyl acetate were studied. All the quantum chemical calculations associated with studied phytochemical molecules were performed with Biovia using Dmol3 programming. Surface adsorption and corrosion inhibition performances of the studied phytochemicals were discussed in the water phase, and sulfuric acid. In addition, Monte Carlo and molecular dynamic simulations were employed to examine adsorption energies and the highly stable configuration of the inhibitors on the Fe(110)/330H2O interface. The adsorption energies of the studied phytochemicals follow the sequence; Methyl eugenol Eads. = −126.34 kcal/mol > Cinnamyl acetate Eads. = −121.75 kcal/mol > Eugenol Eads. = −115.12 kcal/mol. All the theoretical investigations suggest that the surface adsorption abilities and corrosion inhibition performances of the studied phytochemicals follow the sequence; methyl eugenol > cinnamyl acetate > eugenol.