Experimental and Computational Study on Inhibitory Effect and Adsorption Properties of N-Acetylcysteine Amino Acid in Acid Environment

Potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) were applied to study the inhibitory effect of N-acetylcysteine (NAC) on corrosion inhibition of carbon steel in hydrochloric acid solution. N-acetylcysteine influenced the iron dissolution to a greater extent than the hydrogen evolution reaction acting as a mixed inhibitor, predominantly anodic. The charge transfer resistance (R(ct)) gradually increased with the inhibitor concentration. From both methods, the inhibition efficiency (IE) reached a value of 89 ± 1% and NAC adsorption followed the Temkin isotherm. The value of adsorption Gibbs energy (Δ [Formula: see text]), around −35 kJ mol(−1), indicated a spontaneous adsorption and mixed action mechanism, with NAC chemical adsorption prevailing over physical one. New data will be reported by the computational study, that was performed using the density functional theory (DFT) method in aqueous phase. Quantum chemical descriptors were determined by B3LYP theory level with 6–31G+(d) basis set. Metropolis Monte Carlo atomistic simulation was used to reveal the adsorption configuration and interactions between acetylcysteine molecules and the carbon steel surface. Theoretical results were consistent with the experimental data, showing that the inhibitor action mechanism consisted of mainly chemisorption of its molecules on the carbon steel surface accompanied by van der Waals forces and electrostatic interactions.