Newly synthesized quercetin derivatives as corrosion inhibitors for mild steel in 1 M HCl: combined experimental and theoretical investigation

Abstract

To evaluate the corrosion inhibition efficacy of the derivatives of naturally available organics, mono and di-4-((2-hydroxyethyl)piperazin-1-yl)methyl derivatives of quercetin, a flavonoid, have been synthesized. Their potential as anti-corrosive agents is assessed for mild steel in 1 M HCl employing the weight-loss technique as well as electrochemical methods. Comparing the rate of corrosion in uninhibited and inhibited solutions as a function of temperature, the thermodynamic parameters of adsorption of these derivatives on mild steel surfaces and the kinetic parameters of the corrosion process are evaluated. These parameters together with information derived from electrochemical methods are further used to ascertain the mechanism of corrosion and mode of adsorption of inhibitors with intricate detail. Density functional theory (DFT) calculations were employed to explain the relative corrosion inhibition propensity between the studied mono and di quercetin derivatives. Molecular dynamics (MD) simulations were carried out to obtain the interaction energy between the inhibitor molecules and the metal surface. Results show that both derivatives, acting as mixed-type inhibitors, exert profound anti-corrosive influence (around 95% inhibition efficiency at 1 mM concentration at 313 K). Theoretical studies suggest that the trihydroxy chromone ring and dihydroxy phenyl ring of quercetin maintain a planar orientation with respect to each other and are adsorbed on the metal surface (mostly chemisorption).

Epoxy pre-polymers as new and effective materials for corrosion inhibition of carbon steel in acidic medium: Computational and experimental studies

“…However, the continuous utilization of acids in these repetitive processes may induce corrosion of steel materials and then deterioration of the industrial tools 1–3 . The addition of corrosion inhibitor into the acid is used to reduce the corrosive attack of acid by adsorbing themselves onto the steel surface and prevents the direct contact of acid with the casing and tubing steel 4,5 . The corrosion inhibitors can adsorb at the interfaces of metals and electrolytes and form protective surface covering with the aid of polar functional groups constituted by heteroatoms (N, P, O, and S) as well as through the π-electrons of functional groups and aromatic rings.…”

Molecular Assembly between Weak Crosslinking Cyclodextrin Polymer and trans-Cinnamaldehyde for Corrosion Inhibition towards Mild Steel in 3.5% NaCl Solution: Experimental and Theoretical Studies

“…This result could be assigned to the adsorption of additives on the steel surface [37]. The adsorption of SCDP or SCDP/CA assembly on the steel surface is inclined to shield the electron-rich and negatively charged region on the metal surface [38]. As a result, the electrode potential is promoted in the presence of additives.…”

Adsorption and anticorrosive behavior of aromatic epoxy monomers on carbon steel corrosion in acidic solution: computational studies and sustained experimental studies

“…experimental results and to gain a deeper insight into the reactivity of the studied AEM1 and AEM2 compounds, the calculated quantum global parameters, which were extracted based on the values of the highest occupied and lowest unoccupied molecular orbitals (E HOMO and E LUMO ) were used. Different DFT parameters are calculated as follows: [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43] The ionization potential:…”