Investigation of Corrosion Inhibition Potential of Triazolopyrimidinones via Density Functional Theory and Monte-Carlo Simulations

Abstract

The protection of metal parts from corrosion is important to save the cost of production of goods and lives. Twelve triazolopyrimidinone derivatives were investigated for their ability to inhibit the corrosion of metal via density functional theory and Monte Carlo (MC) simulation approaches. The electronic properties and global and local reactivity descriptors were computed at the B3LYP/6-31G(d) level of theory, using Spartan 14 software. The Mulliken charge distribution and electrostatic potential (ESP) maps were used to locate the reactive sites. The adsorption of the compounds on the surface of the stable Fe(110) was investigated in an aqueous solution using the adsorption locator module on Material Studio software. The values of energies of their frontier molecular orbitals and other reactivity descriptors suggest that these molecules displayed good corrosion inhibition potentials. The Mulliken charge distribution and electrostatic potential maps showed that they can donate electrons to the metal and at the same time accept electrons via back-donation, also rationalized by the values of their electron back-donation calculated. The molecules interacted well with Fe(110) surface in an aqueous medium, as revealed by the MC results.