Experimental characterization, machine learning analysis and computational modelling of the high effective inhibition of copper corrosion by 5‐(4‐pyridyl)‐1,3,4‐oxadiazole‐2‐thiol in saline environment

An oxadiazole derivative with functional groups favouring its adsorption on copper surface, namely 5-(4-pyridyl)-1,3,4-oxadiazole-2-thiol, has been explored as potential inhibitor of corrosion in 3.5 wt.% NaCl. Electrochemical evaluation by electrochemical impedance spectroscopy, potentiodynamic polarization and SVET reveals high inhibition efficiencies. Surface microscopy inspection spectroscopic analysis Raman, SEM-EDX XPS highlight the formation a compact barrier film responsible for long-lasting protection, that is mainly composed organic molecules. Machine learning algorithms used combination Raman spectroscopy data were applied successfully first time studies to allow discrimination between corroded inhibitor-protected metal surfaces. Quantum Chemistry calculations aqueous solution Molecular Dynamic predict strong interaction thiol group an extensive coverage excellent protection against corrosion.