Experimental and theoretical study on the inhibition performance of triazole compounds for mild steel corrosion (original) (raw)
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Journal of Molecular Liquids, 2020
The performance of two 1,2,4-triazole derivatives bearing an alkyl chain of variable length named 5octylsulfanyl-1,2,4-triazole (TR8) and 5-decylsulfanyl-1,2,4-triazole (TR10) against mild steel (MS) corrosion in 1.0 M HCl was first evaluated utilizing experimental methods such as weight loss (WL), electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization (PDP) techniques. Then, theoretical methods like Density Functional Theory (DFT) and molecular dynamics (MD) simulations were used to explore corrosion inhibition mechanisms. Effect of molecules on the MS surface was analyzed by scanning electron microscope (SEM) and atomic force microscopy (AFM). A correlation between corrosion inhibition properties and physicochemical and electronic properties as determined by DFT and MD was demonstrated. 1,2,4-triazole derivatives behave as effective inhibitors for MS corrosion in HCl at all concentrations tested with better efficacy at an optimal concentration of 10 −3 M. The maximum inhibition efficiencies (based on EIS results) were obtained 92% and 88% for TR10 and TR8, respectively. The adsorption is following the Langmuir isotherm model. Theoretical studies clearly showed that differences in carbon chain length alter inhibition performances of inhibitors and were found to be compatible with experimental results.
ES Energy & Environment, 2021
A possible equation between experimental inhibition efficiencies (IEexp) of corrosion inhibitors and some quantum parameters was sought for some tiazole derivatives in 1 M HCl. Highest occupied molecular energy level (EHOMO), lowest unoccupied molecular energy level (ELUMO), dipole moment (μ), adsorption energy (Eads), energy gap ΔE, surface area (SA) of the molecule, Log of the partition coefficient (AlogP) were correlated to corrosion inhibition efficiency. The results showed that a good agreement was found between IEexp and calculated inhibition efficiencies (IEcalc) where the correlation coefficients (R2 and R) between IEexp and IEcalc ranged from 0.857 to 0.967 and 0.926 and 0.974, respectively.
Analytical & Bioanalytical Electrochemistry, 2019
Quantum chemical calculations using the Density Functional Theory (DFT) method were performed on three triazole derivatives, namely (1-(4-aminophenyl)-1H-1,2,3-triazol-4-yl)methanol (ATM), 1-(1-(4-aminophenyl)-5-methyl-1H-1,2,3-triazol-4-yl)ethanol (ATE) and ethyl 1-(4-aminophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate (ATC). The theoretical studies involved the correlation between experimental results and semi-empirical parameters; the analysis of the sites for electrophilic and nucleophilic attacks carried out using Fukui function and the derivation of equations for the theoretical inhibition efficiencies of the inhibitors using the quantitative structure activity relation (QSAR). The result showed that the highest occupied molecular orbital energy (EHOMO) increases as the percentage inhibition efficiency (%IE) increases, global nucleophilicity (ω) and hydrophobicity (log P) decreases with increasing %IE, while lowest occupied molecular orbital energy (ELUMO), band gap (BG) and dipole moment (DM), did not show any correlation with %IE. The analysis of the condensed fukui functions suggests that similiar centers (N4) would be preferred for electrophilic attack for all the inhibitors. The QSAR model developed reproduced the observed %IE of these compounds well with a CV.R 2 value of 0.999947436) and R 2 adj value of 0.99993.
Electrochimica Acta, 2006
The corrosion inhibition efficiencies of some triazole, oxadiazole and thiadiazole derivatives for steel in presence of acidic medium have been studied by using AM1, PM3, MINDO/3 and MNDO semi-empirical SCF molecular orbital methods. Geometric structures, total negative charge on the molecule (TNC), highest occupied molecular energy level (E HOMO ), lowest unoccupied molecular energy level (E LUMO ), core-core repulsion (CCR), dipole moment (µ) and linear solvation energy terms, molecular volume (V i ) and dipolar-polarization (π * ), were correlated to corrosion inhibition efficiency. Four equations were proposed to calculate corrosion inhibition efficiency. The agreement with the experimental data was found to be satisfactory; the standard deviations between the calculated and experimental results ranged between ±0.03 and ±4.18. The inhibition efficiency was closely related to orbital energies (E HOMO and E LUMO ) and µ. The correlation between quantum parameters and experimental inhibition efficiency has been validated by single point calculations for the semi-empirical AM1 structures using B3LYP/6-31G ** as a higher level of theory. The proposed equations were applied to predict the corrosion inhibition efficiency of some related structures to select molecules of possible activity from a presumable library of compounds.
2017
The corrosion inhibition of mild steel in HCl acid solutions by some new triazole surfactants derivatives namely 2-(5decylthio-3-methyl-1,2,4-triazole)acetic acid (MTSC10AC), 2-(5-undecylthio-3-methyl-1,2,4-triazole) acetic acid (MTSC11AC), 2-(5-dodecylthio-3-methyl-1,2,4-triazole) acetic acid (MTSC12AC) have been studied using electrochemical polarization method and electrochemical impedance spectroscopy measurements. These inhibitors have also been studied computationally using density functional theory (DFT). Observable correlation was found between corrosion inhibition efficiency and quantum chemical parameters, using the linear quantitative structure–activity relationship (QSAR) models. Received 24 Jun 2016, Revised 22 May 2017, Accepted 24 May 2017
Anti-Corrosion Methods and Materials, 2019
Purpose This paper aims to study the corrosion inhibition of Methyl 2-(benzamido)-2-(4-phenyl-1H-1,2,3-triazol-1-yl) acetate (MBPTA) and Methyl 2-(benzamido)-2-(4-p-tolyl-1H-1,2,3-triazol-1-yl) acetate (MBTTA) in 1 M H2SO4 solution at 25 °C. Design/methodology/approach The authors have used weight loss measurements, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, FT-IR, quantum chemical calculations and scanning electron microscopy (SEM) techniques. Findings The polarization measurements indicate that both compounds are mixed type inhibitors, and that MBTTA is more effective than MBPTA. The effect of temperature on the corrosion behavior using optimal concentration of MBTTA and MBPTA was studied in the temperature range 298-328 K. SEM was used to examine the morphology of the metal surface. Thermodynamic parameters were calculated and discussed. Monte Carlo simulations were applied to lookup for the most stalls configuration and adsorption energy for the ...
Journal of Dispersion Science and Technology, 2012
The use of nitrogen and sulphur donor organic inhibitors in acid solutions is a common method for the protection of metals from corrosion. The present work is the study of the corrosion inhibition efficiency of (E)-4-(2-chlorobenzylideneamino)-6methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one (CBMTDT) towards mild steel in 1 M HCl. The work strategy includes the conventional weight loss method, potentiodynamic polarization studies (Tafel), linear polarization studies (LPR), electrochemical impedance spectroscopy (EIS), adsorption studies and quantum chemical calculations. Results showed that the corrosion rate decreases and inhibition efficiency increases with inhibitor concentration. The results of polarization studies reveal that the additive acts as a mixed type inhibitor. The surface adsorption of the inhibitor molecules decreases the double layer capacitance and increases the polarization resistance. The adsorption process is spontaneous and follows Langmuir adsorption isotherm model. The optimized structure of the inhibitor, energies of LUMO, HOMO and other physical parameters are calculated by computational quantum chemical methods.
Mild steel (MS) corrosion is a worldwide issue that greatly affects the industrial and natural environment. To extend the lifespan of appliances, the control of MS corrosion is necessary. To shield MS from corrosion, specifically from acidic conditions, one of the practical and finest approaches is the application of inhibitors. Triazole derivatives are eco-friendly corrosion inhibi-tors (CIs) having inconsequential toxicities, excellent inhibition efficiencies (IEs) against corrosion of MS, and extremely high cost-effectiveness. This critical review discusses the general effect of temperature, concentration , time after the application of CI, and type of acid on the IE of triazole derivatives. Further, the review provides an adequate amount of information about the features of excellent CIs; a summary of the reported properties of triazole-based inhibitors, CIs in industries, and current requirements of industries; and recommendations and implications for researchers to improve IE. Additionally , the review also illustrates the mechanisms of action and the IEs, which are evaluated from potentiodynamic polarization parameters, in various acidic media and concentrations of triazole inhibitors. By IE correlation with numerous concentrations and acidic conditions, this review is advantageous and helpful for synthetic chemists to expand the diversity and complexity of a class of tria-zole derivatives by synthesizing new triazole derivatives.
Anti-Corrosive Potentials of 1,2,4-Triazole-5-thiones For Mild Steel 1030 in Acidic Environment
Protection of Metals and Physical Chemistry of Surfaces, 2020
Corrosion is a phenomenon that directly related to the environment. The surface protection by potential inhibitors is one of the possible solutions to combat metal/or metallic alloy corrosion. Here, we are reporting two 1,2,4-triazole-5-thione derivatives-4-amino-3-(N-phthallimidomethyl)-1,2,4-triazole-5thione (Tz-1) and 3-(N-phthalimidomethyl)-4-(4-pyridine)amino-1,2,4-triazole-5-thione (Tz-2) for corrosion inhibition performance on mild steel (MS) surface in 1 M HCl. Electrochemical experiments were carried for potentiodynamic polarization (PDP) and impedance spectroscopic (EIS) measurements of corroded MS surface before and after the addition of compound's concentrations. Variations in the PDP responses and in the relevant parameters after compound's addition confirmed that both Tz-1 and Tz-2 are mixed-type inhibitors. An increase in the diameter of a capacitive loop with inhibitor's concentration in EIS studies revealed the formation of an adsorbed layer on the MS surface; hence protecting corrosion reaction by controlling the charge transfer process. The data obtained from PDP and EIS were reasonably in good agreement. The IE% (inhibition efficiency) of both Tz compounds showed increasing trend as inhibitor's concentration was increased and the values were evaluated up to 95% and 94%, respectively, at their optimal concentration of 2.5 × 10 −4 M. Adsorption studies using the Langmuir model further confirmed the involvement of physisorption process on MS in the presence of both compounds. Theoretical DFT (density functional theory) analysis results were supportive to comparatively more inhibitory efficiency of Tz-1. SEM (scanning electron microscopic) studies indicated more resistive behavior of MS surface for corrosion in the presence of Tz-1.