Construction of a zinc-centered metal-organic film with high anti-corrosion potency through covalent-bonding between the natural flavonoid-based molecules (Quercetin)/divalent-zinc: Computer modeling (integrated-DFT&MC/MD)/electrochemical-surface assessments

摘要

In the present work, for the first time, a series of unique zinc-centered metal-organic films with high anti-corrosion potency was fabricated on the steel surface through the covalent/non-covalent bonding/interactions between the natural flavonoid based-molecules (Quercetin) and Zn2+/Fe2+ metal-cations. The visualized steel surface micro-scale microstructure by FE-SEM proved that the Quercetin:Zn based metal-organic film covered the metallic surface significantly. Also, the elemental analysis of the protected surfaces via GIXRD, EDS, and mapping experiments illustrated that the metal-organic compounds sufficiently adsorbed. Tafel curves achievements depicted that the Quercetin:Zn based metal-organic film could efficiently protect the iron surface via both O-2 reduction/Fe oxidation mechanisms and the outcomes indicated that in the presence of Quercetin (200 ppm):Zn (600 ppm) inhibitors the most protective film against chloride solution was attained (97% efficiency) after 24 h of iron exposure. Additionally, the theoretically derived outcomes applying MC/MD modeling associated with DFT calculations ascertained the interactions followed by adsorption of complexes over the M-Steel. (C) 2020 The Korean Society of Industrial and Engineering Chemistry. Published by Elsevier B.V. All rights reserved.