New quinoxaline derivative as a green corrosion inhibitor for mild steel in mild acidic medium: Electrochemical and theoretical studies

Abstract

The influence of new quinoxaline derivative namely (E)-3-(4-methylstyryl)quinoxalin-2(1H)one (QNMS) on the corrosion of mild steel in 1 M HCl was studied using using Tafel polarization and electrochemical impedance spectroscopy. Quantum chemical calculations were performed using methods based on density functional theory (DFT / B3LYP) and Monte Carlo simulations (MCs). The inhibitor studied [(E)-3-(4-methylstyryl)quinoxalin-2(1H)-one (QNMS)] showed a maximum inhibition efficiency of 91% at 10-3 M. Adsorption of QNMS on mild steel surface follows the Langmuir adsorption isotherm in order to discover the mode of adsorption process, various thermodynamic and activation parameters were evaluated. Potentiodynamic polarization studies show that QNMS compound acts as a mixed inhibitor. Data obtained from EIS measurements were analyzed to model the corrosion inhibition process through the appropriate equivalent circuit model. The EIS data bring that, the development of a protective layer of QNMS increases the charge transfer resistance and decreases the double layer capacitance of mild steel in acid medium. Quantum chemical calculations were employed to study the electronic properties of QNMS to ascertain the correlation between the inhibitory effect and the molecular structure. Both the experimental and theoretical (E HOMO , E LUMO , ΔE, µ, ΔN,... and Monte Carlo simulation) results are in good agreement with each other in this regard and confirm that QNMS is an effective inhibitor.

Appraisal of synthetic cationic Gemini surfactants as highly efficient inhibitors for carbon steel in the acidization of oil and gas wells: an experimental and computational approach

“…Furthermore, the high inhibition efficiency of the cationic surfactant may be due to the strong donor–acceptor interactions with iron atoms, and this property can be justified by the low values of the χ (7.920 eV) and η (2.669 eV) descriptors. 51 The power of electron donation by the cationic form was estimated via the fraction of the emitted electron number Δ N 110 , and this descriptor helps globally to understand the relational nature of the inhibitor molecule and the adsorption surface. 52 The computational results suggest that the value of this descriptor is more negative (−0.581), indicating an electron acceptor status of the optimized compound.…”

Adsorption and Inhibition Mechanisms of New Pyrazole Derivatives for Carbon Steel Corrosion in Hydrochloric Acid Solutions Based on Experimental, Computational, and Theoretical Calculations

“…We made an effort to look into the mechanism of action of the pyrazole analogues on the Fe surface using the DFT technique in the aqueous phase . This theoretical innovation was also made to link chemical reactivity indices to the estimated experimental inhibitory efficacy of neutral and protonated pyrazole analogues . The molecular structure of the molecules under examination was optimized using the Gauss.…”

“… 36 This theoretical innovation was also made to link chemical reactivity indices to the estimated experimental inhibitory efficacy of neutral and protonated pyrazole analogues. 37 The molecular structure of the molecules under examination was optimized using the Gauss. 09 software program to the final geometry at the DFT/B3LYP/6-31++G (d, p).…”

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

“…Molecular dynamic (MD) simulation is usually used to study the interaction and adsorption between corrosion inhibitors and metal surfaces. This method can better understand the molecular interaction mechanism of corrosion inhibitors (El Faydy et al, 2019;Laabaissi et al, 2019;Benhiba et al, 2020). In this work, the adsorption processes of DPIP and OPIP on mild steel surfaces were investigated by Materials Studio eight software.…”