An Experimental and Theoretical Investigation of the Efficacy of Pantoprazole as a Corrosion Inhibitor for Mild Steel in an Acidic Medium

Abstract

The corrosion behavior of mild steel in a 1 M aqueous sulfuric acid medium in the presence and absence of the drug Pantoprazole was investigated using potentiodynamic polarization and quantum chemical calculations as well as Monte Carlo and molecular dynamic simulations. The potentiodynamic experiments indicated that this molecule, as a result of its adsorption on a mild steel surface, functioned as a mixed inhibitor. The goal of the study was to use theoretical calculations to acquire a better understanding of how inhibition works. The adsorption behavior of the examined compounds on the Fe (1 1 0) surface was calculated using a Monte Carlo simulation. Furthermore, the molecules were studied using density functional theory (DFT), especially the PBE functional, to determine the relationship between the molecular structure and the corrosion inhibition behavior of the chemical under research. The adsorption energies of Pantoprazole (in its three different protonation states) iron were calculated more precisely using molecular mechanics with periodic boundary conditions (PBC). The predicted theoretical parameters were found to be in agreement with the experimental data, which was a considerable help in understanding the corrosion inhibition mechanism displayed by this chemical.