Anti-corrosive properties of quercetin and its derivatives on Fe(111) surface: a quantum chemical approach

Abstract

Quercetin, and its derivatives are potential anti-corrosive agents for mild steel in HCl as evaluated by recent weightloss techniques as well as electrochemical studies. But the actual mechanism of anticorrosion and mode of adsorption of these inhibitors have not yet been explored. In the present work corrosion inhibition activity of quercetin, and its derivatives, are explored by density functional theory (DFT) in order to obtain inhibition efficiencies and reactive sites of corresponding compounds as possible corrosion inhibitors on Fe(111) surface. Quantum chemical parameters such as frontier molecular orbital (HOMO, LUMO) energies, charge distribution, electron affinity, ionization potential, dipole moment, hardness, softness, electronegativity, electrophilicity and charge transfer between quercetin and Fe(111) surface have been evaluated. Adsorption energies of quercetin derivatives on iron surface revealed that the binding is mostly chemisorptive in nature. There is close agreement between theoretical and experimental values of corrosion inhibition efficiency. Thus, suitably designed quercetin derivatives can act as good anti-corrosive agents on iron surface.

Synergistic effect of KI on the corrosion inhibition of a poly(diallylammonium chloride)-based cyclocopolymer containing bis-cationic motifs for mild steel corrosion in 20% formic acid

“…Moreover, the IE of the copolymer was much lower than that of the homopolymer, indicating that it’s much easier to ionize the copolymer, and it's more likely that the copolymer will donate more electrons than the homopolymer. 76 The electronegativity, χ , is another parameter that reveals the efficacy of a corrosion inhibitor. A high value of χ is associated with low efficacy.…”

Recent Advances on the Corrosion Inhibition Behavior of Schiff base Compounds on Mild Steel in Acidic Media

“…The adsorption of inhibitor compounds may be due to electrostatic interactions or a charge transfer from inhibitor molecules to the metal surface, which is considered a physical and chemical mechanism, correspondingly [5] . Inhibition efficiency relies on the nature of the substituent groups, electronic clouds, and the existence of heteroatoms such as oxygen, nitrogen, sulfur, etc., structural features, and the type of environment [6] …”

“…[5] Inhibition efficiency relies on the nature of the substituent groups, electronic clouds, and the existence of heteroatoms such as oxygen, nitrogen, sulfur, etc., structural features, and the type of environment. [6] Corrosion inhibitors may be categorized into classes of cathodic, anodic, or mixed, concerning whether their effect predominately hinders the cathodic or anodic reaction of the corrosion phenomenon or both. Possibly, the protection of anodic or cathodic corrosion reactions occurs via reducing the active surface region of metal and/or by altering the activation energy (E a ) of the oxidation or reduction mechanism in corrosion.…”