Novel Chalcone‐Derived Bases as Efficient Corrosion Inhibitor for Carbon Steel in 1M HCl: Synthesis, Diagnosis, Gravimetrical, Electrochemical, Morphological, and Computational Insights

Abstract This research explores the synthesis of a novel corrosion inhibitor, chalcone 1‐(3‐aminophenyl)‐3‐(4‐hydroxy‐3,5‐dimethoxyphenyl) prop‐2‐en‐1‐one, abbreviated as (AHPP) and evaluates its efficacy in preventing the corrosion of carbon steel in a 1M hydrochloric acid solution. A combination of experimental and computational methods was used to assess the inhibitor's performance. The experimental techniques included weight loss measurements, electrochemical tests, CHN analysis, FTIR, TGA, 1H NMR, 13C NMR, surface morphology analysis, hardness testing, and contact angle measurements. On the computational side, density functional theory (DFT) was applied alongside a proposed inhibition mechanism to examine the interactions between AHPP and the metal surface. The results revealed that AHPP effectively reduced the corrosion rate of carbon steel in 1M HCl, achieving an inhibition efficiency of 93% at a concentration of 4 × 10 −3 M and a temperature of 60 °C. This corrosion protection was attributed to the formation of a protective monolayer on the steel surface. The adsorption behavior was analyzed using the Langmuir adsorption isotherm, indicating that the adsorption follows a mixed mechanism involving both physical and chemical adsorption. Further exploration of the inhibition mechanism through quantum chemical simulations suggested that AHPP functions as an electron donor, with the steel surface acting as the electron acceptor.