Detailed-level computer modeling explorations complemented with comprehensive experimental studies of Quercetin as a highly effective inhibitor for acid-induced steel corrosion

Abstract

In the present research, the Quercetin , which is flavonoid group of polyphenols, protection behavior was comprehensively explored in HCl acidic media (containing 1 M) though experiments and detailed-level modeling (including molecular/atomic-level simulations, i.e., MD/MC complemented with DFT). For the structural characterization of the Quercetin compound, the FT-IR, in combination with UV–Vis approaches, were utilized. The surface protection features were probed through FE-SEM, AFM, and contact angle analyses. Outcomes revealed that the Quercetin molecules cover the surface and protect, resulting in steel retardation from corrosion attacks. Based on the EIS and weight loss measurements, the protection degrees of approximately 95% and 93% were achieved after 1 h of metal subjection, respectively. The potentiodynamic polarization curves manifested that the Quercetin molecules can limit the corrosion activities by a mixed cathodic/anodic mechanism. Additionally, it was noted that the adsorption of Quercetin molecules was according to the Langmuir isotherm, ensuring the production of mono-protective layer. The DFT computations highlighted that the Quercetin /iron complexations could interact with target metallic adsorbent with a donor-acceptor interfacial mechanism. Moreover, the metal-organic complexes adsorption on the surface of the iron was ensured through the MC/MD methodologies. • Quercetin compound was applied as green inhibitor for steel corrosion mitigation in HCl solution. • 800 ppm green inhibitor showed 92% inhibition degree after 1 h. • Quercetin acted as mixed cathodic/anodic inhibitor. • Molecular level modeling approved the quercetin adsorption on the steel.