Experimental,Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions

The efficiency of three furan derivatives, namely 2-(p-toluidinylmethyl)-5-methyl furan (Inh. A), 2-(p-toluidinylmethyl)-5-nitro furan (Inh. B) and 2-(p-toluidinylmethyl)-5-bromo furan (Inh. C), as possible corrosion inhibitors for mild steel in 1.0 M HCl, has been determined by weight loss and electrochemical measurements. These compounds inhibit corrosion even at very low concentrations, and 2-(p-toluidinylmethyl)-5-methyl furan (Inh. A) is the best inhibitor. Polarization curves indicate that all compounds are mixed-type inhibitors, affecting both cathodic and anodic corrosion currents. Adsorption of furan derivatives on the mild steel surface follows the Langmuir adsorption isotherm, and the calculated Gibbs free energy values confirm the chemical nature of the adsorption. Monte Carlo simulations technique incorporating molecular mechanics and molecular dynamics can be used to simulate the adsorption of furan derivatives on mild steel surface in 1.0 M HCl.     

Effect of piperidones on hydrogen permeation and corrosion inhibition of mild steel in acidic solutions

The influence of 3-methyl-2,6-diphenyl piperidin-4-one (MDPO) and 2-phenyl decahydroquinoline-4-one (PDQO) synthesised in the laboratory on hydrogen permeation and corrosion inhibition of mild steel in 1N H₂SO₄ has been studied using weight loss and various electrochemical AC and DC corrosion-monitoring techniques. Both the compounds inhibit the corrosion of mild steel in H₂SO₄. Potentiodynamic polarisation studies clearly reveal that they behave predominantly as cathodic inhibitors. The extent of decrease in hydrogen permeation current through steel surfaces has been studied by the hydrogen electropermeation technique. Double layer capacitance (C _dl ) and charge transfer resistance (R _t ) values are derived from Nyquist plots obtained from AC impedance studies. The adsorption of these compounds on mild steel surfaces from H₂SO₄ obeys Temkin’s adsorption isotherm.     

Effect of three 2-allyl-p-mentha-6,8-dien-2-ols on inhibition of mild steel corrosion in 1 M HCl

2-Allyl-p-mentha-6,8-dien-2-ols P1−P3 synthesized from carvone P are tested as corrosion inhibitors of steel in 1 M HCl using weight loss measurements, potentiodynamic polarisation and impedance spectroscopy (EIS) methods. The addition of 2-allyl-p-mentha-6,8-dien-2-ols reduced the corrosion rate. Potentiodynamic polarisation studies clearly reveal that the presence of inhibitors does not change the mechanism of hydrogen evolution and that they act essentially as cathodic inhibitors. 2-Allyl-p-mentha-6,8-dien-2-ols tested adsorb on the steel surface according to Langmuir isotherm. From the adsorption isotherm some thermodynamic data for the adsorption process are calculated and discussed. EIS measurements show the increase of the charge-transfer resistance with the inhibitor concentration. The highest inhibition efficiency (92%) is obtained for P1 at 3 g/L. The corrosion rate decreases with the rise of temperature. The corresponding activation energies are determined.     

Experimental and DFT evaluation of adsorption and inhibitive properties of Moringa oliefera extract on mild steel corrosion in acidic media

The corrosion response of mild steel in 0.5 M H₂SO₄ acid solution in the presence of Moringer oliefera (MO) leaf extract was investigated using gravimetric, electrochemical, and DFT techniques. Gravimetric results indicate that MO exhibits a high inhibition value up to 93.0% when the concentration was 1.5 g/L. Inhibition value in general increased with an increase in concentration of the extracts but decreased with prolonged exposure time and temperature. Analysis of polarization curves indicated that MO extract acted as mixed-type inhibitors. The adsorption process of MO on a mild steel surface in the acid solution fitted the Langmuir isotherm. GC/MS analysis of MO extract revealed the presence of more than 29 active constituents including 9,12-Octadecadienoic acid (Z, Z) methyl ester (28.55%); n-Hexadecanoic acid (11.24%); 9,12,15-Octadecatrienoic acid methyl ester (9.31%), Benzeneacetonitrile, 4-hydroxy-(6.32%), 2-Furancarboxaldehyde,5-(hydroxymethyl)-(5.6%), Heptadecane (4.85%). Quantum chemical calculations were applied on some of the identified constituents to assess their adsorbability on the mild steel surface and the result revealed remarkable high interaction energies.     

Corrosion inhibition of mild steel in hydrochloric acid by betanin as a green inhibitor

The effect of betanin (2,6-pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyr-anosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-(S-(R*,R*))) on the corrosion inhibition of mild steel has been investigated in 1 M HCl solution. Weight loss method, potentiodynamic polarization, and electrochemical impedance spectroscopy techniques were applied to study the mild steel corrosion behavior in the absence and presence of different concentrations of betanin under the influence of various experimental conditions. The results obtained showed that betanin is a good “green” inhibitor for mild steel in 1 M HCl solution. Scanning electron microscopy observations of the steel surface confirmed the protective role of the inhibitor. The polarization curves showed that betanin behaves mainly as a mixed-type inhibitor. Maximum inhibition efficiency (98%) is obtained at betanin concentrations of 0.01 M. The results obtained from weight loss, polarization, and impedance measurements are in good agreement.     

Corrosion inhibitive evaluation and DFT studies of 2-(Furan-2-yl)-4,5-diphenyl-1H-imidazole on mild steel at 1.0M HCl

A novel heterocyclic compound 2-(Furan-2-yl)-4,5-Diphenyl-1H-Imidazole (FDPI) was synthesized by a simple and cost effective one pot synthetic protocol and the structure of FDPI was confirmed by FT-IR, ¹H NMR and ¹³C NMR spectra. The corrosion inhibition activity of FDPI was investigated using gravimetric and electrochemical methods. It resulted a maximum inhibition efficiency of 95.84% at 10 mmolL⁻¹ concentrations of FDPI. The excellent inhibition efficiency is reasoned as the adsorption of FDPI on the mild steel surface as a protective layer immersed in the 1 ​M HCl. The adsorbed layer obeys Langmuir adsorption isotherm and the ΔG^o_ads values of FDPI suggested that process involves physisorption. The polarization curves showed that the FDPI behaves as a mixed type inhibitor. Surface morphology studied by SEM confirmed the formation of a protective film of FDPI on the mild steel surface. The computational studies using DFT have been analyzed for the FDPI to determine the HOMO-LUMO energy gap.     

Experimental and theoretical investigation of adsorption and inhibition properties of 2-Amino-1,3,5-triazine-4,6-dithiol against corrosion in hydrochloric acid solution on mild steel

In this work, 2-Amino-1,3,5-triazine-4,6-dithiol (2-ATD) as novel and high efficiency corrosion inhibitor has been investigated for mild steel (MS) corrosion in 0.5 M HCl solution using electrochemical methods, scanning electron microscopy (SEM), energy disperse X-ray spectroscopy (EDX), atomic force microscopy (AFM) and quantum chemical calculation methods. Potentiodynamic polarization (PDP) curves indicate that 2-ATD is mixed type inhibitor, corrosion inhibition efficiency increased with increasing inhibitor concentration and reached its value of 96.5%. Evolution of exposure time versus corrosion behavior of 2-ATD is examined in corrosive medium. While corrosion potential (E_corr) shifted more negative values, polarization resistances (R_p) decreased after 120 h exposure time due to the corrosion process. H₂ volume is measured in uninhibited and inhibited solutions (10 mM 2-ATD) after 120 h exposure time. Very low volume (3.6 mL cm⁻²) of H₂ is obtained on MS electrode in inhibited solution after 120 h of exposure, indicating that 2-ATD covers the entire surface against aggressive attack and retards the both anodic dissolution of MS and cathodic hydrogen evolution reactions. The adsorption process proposal is the Langmuir isotherm which is most suitable. Adsorption and thermodynamic parameters show that 2-ATD has a strong adsorption effect onto MS surface and includes mixed adsorption style (physical and chemical). Corrosion current density increases with increasing temperature and high activation energy (Ea) proves the strong adsorption of 2-ATD on the MS surface. Anti-corrosion mechanism of 2-ATD is described more detail with the potential of zero charge method. SEM, EDX and AFM analysis support the obtained results of electrochemical methods and confirm the existence of protective layer and strong adsorption of 2-ATD on the MS surface. Chronoamperometry test shows that current densities are almost constant whole experiment in the presence of organic film. Finally, quantum chemical calculation method of 2-ATD in blank solution is performed to investigate the active sites for possible attachment with MS surface.     

Electronic structure and quantum chemical analysis of the corrosion inhibition efficiency of quinoxalines

A theoretical investigation of the corrosion inhibition effectiveness of 1-[4-acetyl-2-(4-chlorophenyl) quinoxalin-1(4H)-yl] acetone (Q1), 2-(4-(2-ethoxy-2-oxoethyl)-2-p-tolylquinoxalin-1(4H)-yl) acetate (Q2) and 2-(4-methylphenyl)-1,4-dihydroquinoxaline (Q3) was evaluated by using quantum chemical parameters from density functional theory (DFT) with 6–311++ G (d, p) basis set at B3LYP level. Several quantum chemical parameters were determined to evaluate the array of selected molecules such as (E_LUMO), energy gap (ΔE), (E_HOMO), hardness, ionization potential, electronegativity, dipole moment (μ), the fraction of the electrons transferred from the inhibitor to the metal surface (ΔN), the softness (σ) and the total energy (TE). Theoretical data were found to confirm experimental results. By using these different quantitative chemical parameters to determine corrosion inhibition efficiency, we compare the results of the recent corrosion investigation of these inhibitors.     

Charge transfer resistance of nitro substituted dibenzalacetone on mild steel against acid attack

Corrosion of metals is a serious industrial problem due to its impact on economic losses and irresistible structural damage. In this work, dibenzalacetone derivatives 1, 5-bis (2-nitrophenyl)-1, 4- pentadien -3-one (BPDO) are employed as controlling agents on mild steel in 1 M H₂SO₄. The effect of BPDO on reducing corrosion of mild steel was analyzed using electrochemical and non-electrochemical methods. From experimental results, it is proved that the protection efficiency increases with enhance in BPDO concentration and diminishes with enlarge in temperature. BPDO is an effective corrosion inhibitor with a 98.64% inhibition efficiency at only 300 ppm concentration. IE diminishes as exposure time increases due to a decrease in the stability of the adsorbed BPDO on the metal surface. The results of Tafel polarization measurements revealed that BPDO acts as a mixed type inhibitor. In both the polarization and Electrochemical Impedance tests, 308K and 300 ppm of BPDO were used, yielding maximal inhibition efficiencies of 98.41% and 97.57% respectively. Langmuir adsorption isotherm is found to be the most suitable way to explain the adsorption of BPDO on the surface of mild steel. Physisorption is proposed from the values of ΔG_ads. Formation of a protective layer on mild steel surface was affirmed by various spectroscopic studies.     

Cupressus arizonica fruit essential oil: A novel green inhibitor for acid corrosion of carbon steel

Natural-based corrosion inhibitors have gained great research interest thanks to their low cost and higher performance. The Cupressus arizonica fruit essential oil (CAFEO) has a higher extraction yield than leaves; however, it has less antibacterial and antifungal activities. The three main components in the CAFEO were α-pinene (51.07%), myrcene (17.92%), and limonene (9.66%). Essential oils with a higher percentage of α-pinene were found to have outstanding corrosion inhibition properties. Therefore, herein, the CAFEO was investigated as a green corrosion inhibitor for carbon steel (CS) in 1.0 mol/L HCl using electrochemical, i.e., potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS), and scanning electron microscope (SEM) techniques. The experimental results revealed that CAFEO successfully inhibited the carbon steel corrosion in 1.0 mol/L HCl solution. Results from PDP indicated that the inhibitor had a mixed-type effect with a predominance cathodic character. EIS data showed that the charge transfer resistance of the CS electrode increased from 20.9 Ω cm² in blank solution to 294.5 Ω cm² in HCl solution inhibited with 0.5 g/L of CAFEO at 298 K, leading to a significant decrease in the double layer capacitance values and an inhibition efficiency (η%) of 93%. The high temperatures showed a negative effect on the corrosion inhibition efficiency of the tested inhibitor. At 323 K, the η% of CAFEO decreased to 77%. Besides, SEM images showed that the inhibitor formed a protective barrier against acid attack, preventing carbon steel from corrosion. Theoretical calculations by Density Functional Theory (DFT) were performed to investigate the reactivity of the three main components of CAFEO.     

Electrochemical studies of mild steel corrosion inhibition in sulfuric acid chloride by aniline

The corrosion behavior of mild steel in dilute hydrochloric acid under the inhibiting action of various concentrations of aniline was studied using the weight loss and linear polarization resistance technique. The efficiency of the inhibitor increased with the increase in the inhibitor concentration. The results obtained reveal that aniline performed effectively as a corrosion inhibitor. The adsorption mechanism indicates mixed molecular interaction from values of Gibbs free energy. The values of the inhibition efficiency calculated from the two techniques are in reasonably good agreement. The adsorption of the inhibiting compound was found to obey Langmuir, Frumkin and Freudlich adsorption isotherms. The mechanism of inhibition was discussed in the light of the chemical structure of the inhibiting compound and their adsorption on steel surfaces in relation to the potentiodynamic parameters.     

Utilization of biowaste as an eco-friendly biodegradable corrosion inhibitor for mild steel in 1 mol/L HCl solution

This report focuses on the application of a biodegradable biowaste [human hair-(HHR)], to produce a mild steel corrosion inhibitor. The performance of HHR extract in inhibiting metallic corrosion in 1 mol/L HCl was investigated. The analysis of the metal corrosion behavior using electrochemical and weight loss techniques revealed that HHR exhibits an efficient corrosion-mitigating effect via adsorption on the metal surface following a Langmuir isotherm. Tafel-plot results revealed the mixed-mode corrosion protection behavior of HHR. Surface analysis using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), atomic force microscopy (AFM), and Fourier transform infrared (FT-IR) spectroscopy provided evidence for the precipitation of a protective HHR film on the metal surface.     

The inhibition behavior of two pyrimidine-pyrazole derivatives against corrosion in hydrochloric solution: Experimental,surface analysis and in silico approach studies

Two pyrimidine-pyrazole derivatives have been investigated as corrosion inhibitors for mild steel in acidic medium using weight loss measurement, polarization curve and electrochemical impedance spectroscopy (EIS). The results obtained reveal that these compounds perform as corrosion inhibitors for mild steel in 1 M HCl. The values of inhibition efficiency calculated from three experimental techniques are reasonably in good agreement. The adsorption process of these compounds on surface of mild steel obeys to El Awady isotherm. Also, the adsorption process of inhibitors studied explaining by surface analysis (EDX). This work followed by in silico approach studies. Firstly, we used Marvinsketch.18 program in order to detect predominant form of inhibitors in electrolytic solution and then computed by Gaussian 09 based on the DFT method at B3LYP/6-31G (d,p).The results obtained theoretically are in good correlation with those obtained experimentally.     

Green approach to corrosion inhibition of mild steel in hydrochloric acid medium using extract of spirogyra algae

In the present investigation, a fresh water green algae spirogyra is used as an inexpensive and efficient mild steel corrosion inhibitor. The study is carried out in 0.5?M HCl solution using weight loss measurements, scanning electron microscopy–energy-dispersive X-ray spectroscopy, X-ray diffraction, and Fourier transforms infrared (FT-IR) techniques. The maximum inhibition efficiency was found to be 93.03% at 2?g?L^?1. The adsorption of extract of spirogyra on mild steel surface obeys the Langmuir adsorption isotherm. Corrosion inhibition mechanisms were inferred from the temperature dependence of the inhibition efficiency as well as from calculation of thermodynamic and kinetic parameters which direct the process. FT-IR analysis of green algae spirogyra revealed the presence of hydroxyl, amino, and carbonyl groups, which are responsible for the adsorption on the mild steel surface. SEM analysis supported the inhibitive action of the spirogyra extract against the mild steel corrosion in acid solution.     

Investigation on corrosion inhibition and adsorption mechanism of azomethine derivatives at mild steel/0.5 ​M ​H2SO4 solution interface: Gravimetric,electrochemical, SEM and EDX studies

The inhibition performance of five azomethine derivatives such as: 1-(4-Methyloxy phenylimino)-1-(phenylhydrazono)-propan-2-one (SB₁), 1-(4-Methylphenylimino)-1-(phenylhydrazono) propan-2-one (SB₂), 1-(phenylimino)-1(phenylhydrazono)-propan-2-one (SB₃), 1-(4-Bromo phenylimino)-1(phenylhydrazono)-propan-2-one (SB₄) and 1-(4-Chlorophenylimino)-1(phenylhydrazono) -propan-2-on (SB₅) as corrosion inhibitors for mild steel in sulfuric acid 0.5 ?M were investigated using different methods. All experimental results demonstrate that these compounds are eficients inhibitors. The inhibition efficiencies ($IE$) increase with inhibitors concentration. At 7.5 $\times$ 10^?5 ?M, the $IE$ was 97.27%, 96.31%, 94.23%, 93.19 and 91.64% for SB₁, SB₂, SB₃, SB₄ and SB₅, respectively. The potentiodynamic polarization results indicated that all the studied inhibitors act as mixed type. The adsorption process on mild steel surface obeyed Langmuir isotherm. The associated activation parameters and thermodynamic have been calculated and discussed. The adsorbed film formed on the metal surface was characterized by SEM and EDX.     

Synergistic inhibition effects between leaves and stem extracts of Sida acuta and iodide ion for mild steel corrosion in 1 M H2SO4 solutions

The synergistic action caused by iodide ions on the corrosion inhibition of mild steel in 1 M H₂SO₄ by leaves and stem extracts of Sida acuta was studied using weight loss and hydrogen evolution methods at 30–60 °C. It was found that the leaves and stem extracts of S. acuta inhibited the acid induced corrosion of mild steel. Addition of iodide ions enhances the inhibition efficiency to a considerable extent. The inhibition efficiency increases with increase in the iodide ion concentration but decreases with rise in temperature. Adsorption of the extracts alone and in combination of iodide ion was found to obey Freundlich adsorption isotherm at all temperatures studied. Inhibition mechanism is deduced from the temperature dependence of the inhibition efficiency as well as from assessment of kinetic and activation parameters that govern the processes. The synergism parameter (S₁) is defined and evaluated from the inhibition efficiency values. This parameter for the different concentrations of iodide ions from the two techniques employed is found to be greater than unity indicating that the enhanced inhibition efficiency of the extracts caused by the addition of iodide ions is due to synergism.     

Electrochemical investigation of corrosion and corrosion inhibition of iron in hydrochloric acid solutions

The inhibition effect of 1-methyl pyrazole (MPA) on the acidic corrosion of iron in 1.0 M HCl was studied at different concentrations (10^?3–10^?2 M) by potentiodynamic polarization and electrochemical impedance spectroscopy, and EIS measurements. It is found from the polarization studies that methyl pyrazole (MPA) behaves mainly as anodic inhibitor in HCl. Values of polarization resistance (R_p) and double layer capacitance (C_dl) in the absence and presence of MPA in 1.0 M HCl are determined. The adsorption of MPA on iron surface from HCl is found to obey Temkin adsorption isotherm.     

Adsorption behavior and corrosion inhibitive potential of xanthene on mild steel/sulphuric acid interface

The inhibition of xanthene (XEN) on the corrosion of mild steel in 0.5 M H₂SO₄ was studied by gravimetric and UV–visible spectrophotometric methods at 303–333 K. Results obtained show that XEN act as inhibitor for mild steel in H₂SO₄ solution. The inhibition efficiency was found to increase with increase in XEN concentration but decreased with temperature. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics were calculated and discussed. The corrosion process in 0.5 M H₂SO₄ in the absence and presence of XEN follows zero-order kinetics. The UV–visible absorption spectra of the solution containing the inhibitor after the immersion of mild steel specimen indicate the formation of a XEN–Fe complex. Quantum chemical calculations using DFT were used to calculate some electronic properties of the molecule in order to ascertain any correlation between the inhibitive effect and molecular structure of xanthene.     

Theoretical and experimental approach of inhibition effect by sulfamethoxazole on mild steel corrosion in 1‐M HCl

The inhibition effect of sulfamethoxazole on mild steel corrosion in 1‐M hydrochloric acid solution is investigated by electrochemical and quantum chemical measurements. Electrochemical polarization studies show that sulfamethoxazole acts as a mixed‐type corrosion inhibitor. The adsorption of the inhibitor on mild steel in 1‐M hydrochloric acid system is studied at different temperatures (303‐333 K). The adsorption of sulfamethoxazole on mild steel surface is an exothermic process and obeys the Temkin adsorption isotherm. Based on the potential of zero charge values and quantum chemical parameters, the mechanism of adsorption is proposed.