Integrating experimental and ab initio DFT approaches to evaluate chalcone derivatives as corrosion inhibitors for mild steel in acidic environment

Abstract

This study investigates the anticorrosive properties of three chalcone-derived organic molecules as potential corrosion inhibitors for 1020 carbon steel in an acidic environment. To achieve this, gravimetric and electrochemical tests, surface characterization and computational methods were applied to better understand the electronic and adsorptive characteristics of the inhibitors. It was concluded that all three molecules exhibit excellent anticorrosive efficiency at the highest concentration studied (1 mmol/L), reducing the corrosion rate in acidic media and increasing the Rct by adsorbing onto active sites of the metal surface. Ab initio density functional theory (DFT) and MD simulations demonstrated that chalcones strongly bond with iron and exhibit parallel adsorption on the surface, providing greater coverage area and preservation against the acidic medium. Thus, it can be concluded that chalcone derivatives are highly effective anticorrosive agents, capable of protecting carbon steel in acidic environments. © 2024 Elsevier B.V.