Corrosion inhibition efficiency and quantum chemical studies of some organic compounds: theoretical evaluation

Abstract

Abstract When most or all of the atoms on a single metal surface are oxidized, corrosion takes place, causing damage to the whole surface. The effects of adsorption and corrosion inhibition on different types of functional groups were studied. A review of these inhibitors based on concentration effect was performed to establish the theoretical results. It has been investigated the effects of 5-(5-(3,5-diaminophenyl)-1,3,4-oxadiazol-2-yl)-N1,N3-di-p-tolylbenzene-1,3-diamine (BATP) on mild steel in 1 M H2SO4 at 30 °C, Levamisole (LMS) and 4-phenylimidazole (PIZ) on copper in 0.5 M H2SO4, 2-phenyl-1, 4-dihydroquinoxaline (PHQ) on carbon steel in 1.0 M HCl. Based on DFT calculations in the 6–311++G(d,p) basis set in gas and aqueous phases, several quantum chemical parameters were determined to evaluate the array of selected molecules such as HOMO, LUMO, ionization energy, bandgap energy, electronegativity, chemical potential, electrophilicity, nucleophilicity, electron transfer, back-donation energy and Fukui function analysis. The most stable low-energy adsorption configurations of the materials employed in this investigation on the Fe (110) surface were induced using Monte Carlo simulations.