DFT/molecular scale, MD simulation and assessment of the eco-friendly anti-corrosion performance of a novel Schiff base on XC38 carbon steel in acidic medium

[Display omitted] •Schiff's base (FSC) anticorrosive properties on XC38 carbon steel in 0.5 M H2SO4.•The scanning electron microscope (SEM) showed the development of a protective layer on the steel surface.•The XRF confirms the increase in carbon content on the metal surface caused by the organic inhibitor's adsorption.•XPS was used to confirm the formation of the organic inhibitor layer on the iron oxide. The 2-furaldehyde semicarbazone (FSC), an environmentally safe Schiff base, has been synthesized and tested for the first time as a corrosion inhibitor for XC38 carbon steel in an acidic environment. This compound's anti-corrosion properties are assessed using electrochemical, analytical, and characterization techniques. At 293 K and an FSC concentration of 500 ppm, the inhibitory effectiveness increased with the FSC concentration, reaching a maximum of around 91.5%. Furthermore, an increase in temperature from 303 to 323 K increased the corrosion rate, most likely due to the inhibitor agent's desorption from the steel surface. Scanning Electron Microscope (SEM) and X-ray Fluorescence (XRF) metal surface examination revealed that the presence of FSC causes the development of a protective layer. FSC adsorption isotherms on carbon steel were measured at different temperatures, displaying an exothermic behavior that corroborated the earlier observations. Electrochemical experiments show that as the inhibitor concentration increases from 50 to 500 ppm, Icorr decreases from 0.695 to 0.123 mAcm−2. At the same time, the maximum change in Ecorr values is 23.1 mV, leading to the conclusion that this Schiff base (inhibitor) is a mixed type of (anodic/cathodic) inhibitor. The FSC Electrophilic/nucleophilic attacks on carbon steel are theoretically studied. MD simulations revealed the FSC molecules' adsorption process on the steel surface.