Exploring the Structural Effects of Benzaldehyde Derivatives as Corrosion Inhibitors on Mild Steel in Acidic Medium Using Computational and Experimental Approaches

In a recent investigation the corrosion-fighting potential of five benzaldehyde derivatives were explored: 4-Formylbenzonitrile (BA1), 4-Nitrobenzaldehyde (BA2), 2-Hydroxy-5-methoxy-3-nitrobenzaldehyde (BA3), 3,5-Bis(trifluoromethyl)benzaldehyde (BA4), and 4-Fluorobenzaldehyde (BA5). Benzaldehyde derivative (BA-2) showed a maximum inhibition efficiency of 93.3% at 500 ppm. Several techniques were used to evaluate these compounds’ ability to protect mild steel from corrosion in a 1 M HCl solution, including potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), adsorption isotherms, and computational methods. Supporting techniques Fourier transform infrared spectroscopy (FTIR) and ultraviolet–visible (UV-Vis) spectroscopy were also employed to validate the results. Despite sharing a common benzene ring, the molecules differ in their substituents, allowing for a comprehensive examination of the substituents’ impact on corrosion inhibition. PDP analysis disclosed that the inhibitors exhibited mixed-type inhibition behavior, interacting with anodic as well as cathodic reactions, influencing the corrosion process. EIS analysis revealed that benzaldehyde derivatives formed a protective passive film on the metal, exhibiting high corrosion resistance by shielding the alloy from corrosive attacks. The benzaldehyde inhibitors followed the Langmuir adsorption isotherm, with high R² values near one, indicating a monolayer adsorption mechanism. DFT results indicate that BA 2 is the most effective inhibitor. FTIR and UV-vis spectroscopy revealed the molecular interactions between metal and benzaldehyde derivative molecules, providing insight into the binding mechanism. Experimental results support the outcomes obtained from the molecular dynamic (MD) simulations.