Corrosion inhibition in 1M HCl of mild steel with Thymus leptobotrys Murb essential oil (TLMEO): electrochemical measurements and Density Function Theory (DFT) and Molecular Dynamics (MD) simulations

The corrosion inhibition of Thymus leptobotrys Murb essential oil (TLMEO) is evaluated for mild steel (M-S) in 1M HCl solution using electrochemical and surface analysis. Results showed that TLMEO acted as a potential corrosion inhibitor and shows the highest inhibition efficiency of 91.7% at 2g/l concentration. Electrochemical studies suggest that TLMEO acted as a mixed- and interface-type of corrosion inhibitor. The TLMEO inhibits metallic corrosion through an adsorption mechanism that follows Langmuir’s adsorption isotherm model. The adsorption mechanism of corrosion inhibition was further supported using SEM–EDX, and surface studies. In addition, the anti-corrosion mechanism of the main TLMEO compounds was studied using computational techniques: Density Functional Theory (DFT) and Molecular Dynamics (MD) simulations. Theoretical results were consistent with the experimental findings that were reported. Graphical abstract