Anisole derivatives as sustainable-green inhibitors for mild steel corrosion in 1 M HCl: DFT and molecular dynamic simulations approach

Abstract

he search for new corrosion inhibitors, inexpensive and environmentally friendly as alternatives to various harmful synthetic compounds is one of the main challenges facing the chemical industry today. Hence, this work focused on the inhibition of corrosion of steel in 1 M HCl acid medium by three anisole derivatives, simples, economics, effectiveness, effectives and they have rarely been studied. The study of this series based on coupling theoretical (DFT / Molecular Dynamic simulations) and electrochemical techniques revealed a very high inhibi-tory efficiency which exceeds 80% at an optimal concentration of 103 M for all inhibitors, with the compound P1 is the most effective. All these inhibitors obey the Langmuir isotherm and exhibit a mixed character by blocking, on the one hand, the reaction of the dissolution of anodic steel, and on the other hand, the reaction of cathodic re-duction of hydrogen. Their adsorption takes place according to a charge transfer process by forming a protective film on the metal surface. A theoretical calculation of the global and local quantum descriptors and molecular dy-namic simulations has been undertaken to explain the mechanism of inhibition.