Corrosion Inhibition Of Iron Research Articles

Theoretical Study of Khellin Derivatives as Corrosion Inhibitors Based on Density Functional Theory (DFT)

Theoretical studies of Khellin in the presence of electron donor and electron with-drawing groups as a corrosion inhibitor are investigated using the B3LYP/6-31G (d, p) theory level with Gaussian software. This research focuses on the correlation between corrosion inhibition efficiency (EI%) and quantum chemical parameters such as EHOMO (Highest Occupied Molecular Orbital Energy), ELUMO (Lowest Unoccupied Molecular Orbital Energy), energy gap (∆E), dipole moment (µ), absolute hardness (η), absolute softness (σ), the absolute electronegativity (χ), the fractions of electrons transferred from the inhibitor molecule to the metallic atom (∆N), the electrophilicity index (ω), total energy (ET) and theoretical corrosion inhibition efficiency (EI %). The generated results show that the electron-donating groups increase the corrosion inhibition efficiency of Khellin in the sequence -NH2> -SH> -H> -NCH2> -NO2. The highest corrosion inhibition efficiency obtained about 98.40% proves that NH2-Khellin is the best corrosion inhibitor of iron.

Comparative Assessment of Aromatic Iron Corrosion Inhibitors with Electrochemical Methods

Molecular aromatic corrosion inhibitors are frequently applied to slow down the corrosion of iron, its alloys and numerous other metallic materials. This case study with three representative aromatic inhibitors and a pure iron electrode aims at the verification of the reported conclusions regarding these inhibitors and at the verification and comparison of electrochemical corrosion assessment methods with attention to differences between iron alloys (steels) and pure iron possibly related to the presence/absence of alloying elements and non-iron impurities.

Investigating the Inhibitory Effect of Sargassum natans and Sargassum fluitans Extracts on Iron Corrosion in 1.00 mol L−1 HCl Solution

This study deals with the efficacy of extracts of Sargassum natans and Sargassum fluitans, an invasive brown algae present in Guadeloupe, as novel and environmentally friendly corrosion inhibitors for iron in 1 mol L−1 hydrochloric acid solutions. Six different Sargassum extracts (SE) were obtained using Soxhlet extraction with ethyl acetate, acetone, and ethanol, respectively, as solvents; cold successive maceration with chloroform and methanol, respectively; and microwave-assisted extraction with water. Subsequent electrochemical analysis showed that extracts from ethanol and ethyl acetate exhibited remarkable inhibition efficiencies of, respectively, 72.6% and 70.2%, but the better one was the extract of the cold maceration from chloroform with an inhibition efficiency of 92.0%. These findings allow us to focus on the chloroform extract (SEd) in order to see the change happening during the corrosion process via SEM and EDX analyses. Also, NMR analysis was conducted to identify the main chemicals responsible for the anticorrosion effect. The successful demonstration of the corrosion inhibitor effectiveness of extracts of Sargassum natans and fluitans suggests a potentially valuable use for this invasive biomass. These encouraging results warrant further investigation to identify and elucidate the active inhibitors in these extracts to deepen our understanding of their mechanisms for corrosion prevention and potentially expand their utility as an environmentally conscious approach to corrosion control.

A DFT study on substituent effects on iron corrosion inhibition capability of indole derivatives

A DFT study on substituent effects on iron corrosion inhibition capability of indole derivatives

A theoretical approach to the corrosion inhibition of iron in acidic solution by a green formulation derived from Nigella sativa L seeds oil

A theoretical approach combining density functional theory (DFT) computation, Monte Carlo (MC) methods, and molecular dynamics (MD) simulations was used to investigate and validate the iron corrosion inhibition performances in the acidic medium of a green formulation based on the oil extracted from Nigella sativa L. DFT calculations allowed to determine the energetic, global, and local chemical reactivity parameters. The most stable adsorption configuration of the fatty acids components of the Nigella sativa L. formulation was determined by the Monte Carlo methods with the adsorption locator module and by molecular dynamics simulations. Results indicated that all the compounds are absorbed with a totally flat orientation on the first layer of the metal surface.The active sites of molecules were effectively established by using DFT through the analysis of frontier molecular orbitals (FMO), the Hirshfeld population analysis (HPA), the electrostatic potential (ESP), molecular electron density analysis (MED), and Fukui indices (FI). The solvent effect was investigated by using the conductor-like polarizable continuum model (CPCM). Protonation effects were also analysed through the protonation energy (PE), the proton affinity (PA), and the absolute gas phase basicity (GB). The formation of a coating on the iron surface validated the good protective action of the green formulation derived from Nigella sativa L.The computational and theoretical approaches substantiate our experimental electrochemical and spectroscopic studies [1].

Application of a new inhibitor for the corrosion of iron in acidic solution: Electrochemical effect of a scorpion venom

In this study, the venom of the species Leiurus abdullahbayrami, known as the yellow scorpion from the Buthidae family, was applied for the first time as a natural corrosion inhibitor for iron in hydrochloric acid solution. The effectiveness of scorpion venom as an eco-friendly and natural inhibitor was determined by electrochemical methods such as electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (Tafel extrapolation method) and linear polarization resistance (LPR) after an hour of immersion. Four different concentrations were determined for the green and natural inhibitor scorpion venom in 1.0 M HCl, and it was observed that the corrosion of iron in these solutions was significantly inhibited. In general, the inhibition efficiency was above 80%. According to the potentiodynamic polarization data, it has been determined that the Leiurus abdullahbayrami venom acts as a cathodic-type inhibitor on the Fe surface. Finally, the surface images of the iron electrodes in 1.0 M HCl solutions without and with Leiurus abdullahbayrami venom after 1 h immersion were examined by field emission scanning electron microscope (FE-SEM), it was concluded that the surface containing scorpion venom had a flatter compared to the uninhibited surface.

Theoretical and Experimental Studies of Lentisk Leaf Extract as Green Corrosion Inhibitor for Iron in Chloride Media

Theoretical and Experimental Studies of Lentisk Leaf Extract as Green Corrosion Inhibitor for Iron in Chloride Media

Mechanism for corrosion inhibition of pure iron in 1 M HCl by Rauiella Fujisana: Experimental, GC[sbnd]MS, DFT, VASP and solid[sbnd]liquid modeling studies

Extracts of the green plant Rauiella Fujisana (Paris) Reimers (RFEs) exhibit excellent inhibition of pure iron corrosion in a 1 M HCl corrosive solution. The active ingredients 2-ethyl-3,5-dimethylpyrazine (EDMP) and 2,5-di-tert-butylphenol (DTBP) were monitored with FT-IR and GCMS, and the corrosion inhibition provided by the two components for pure iron was confirmed by quantum chemical and adsorption simulations. The experimental results showed that the efficiency for RFE inhibition of iron corrosion in 1 M HCl reached 96.19%, as determined with the weight loss method; SEM/EDS, 3D metal surface morphology, and XPS studies showed that the RFE produced a film layer that inhibited the corrosion of pure iron. Adsorption curve fitting, electrochemical impedance data, polarization curves, and the Bockris-Devanathan-Müller (BDM) solidliquid model indicated that the active ingredient in the RFE was physically adsorbed via van der Waals forces and quickly migrated to the adsorption site and replaced the water in the Helmholtz layer on the pure iron surface, which inhibited charge transfer and prevented corrosion.

Development of a promising nontoxic corrosion inhibitor based on Opuntia dillenii seed oil for iron corrosion in 3Wt% NaCl: Experimental and theoretical approaches

This work concentrates on the application of an eco-friendly and non-toxic formulation based on Opuntia dillenii seed oil (labeled FOD) as a new corrosion inhibitor for iron in 3% NaCl solution. We assessed the potential toxicity of FOD through the oral acute toxicity test. Then, the anticorrosion behavior was conducted at different concentrations, temperatures and immersion times using gravimetric and electrochemical methods. The study exhibited a highest inhibition efficiency of 93% obtained at 750 ppm. The formation of a complex between FOD and metallic surface was confirmed by UV-visible spectroscopy. Surface analysis confirmed the ability of the inhibitor to form a film to protect the metal against electrolyte attack. The theoretical aspect elaborated using molecular dynamics (MD) simulation and density functional theory (DFT) supported all experimental results by illustrating similar trend of inhibition efficiencies and revealed that FOD could serve as an effective inhibitor of iron corrosion in 3% NaCl.

Theoritical Studies of Corossion Inhibition of Coumarin and Coumarin Derivative on Iron by Density Functional Theory Approaches

Corrosion of iron is a persistent problem that affects its structural integrity and durability in various industrial applications. The design of effective corrosion inhibitors is crucial for mitigating aluminum corrosion. In recent years, coumarin derivatives have shown promising potential as corrosion inhibitors for iron due to their unique chemical properties. In this research, we employ density functional theory (DFT) calculations to investigate electrochemical parameters of coumarin derivatives on iron corrosion. Coumarin (a) and its derivative: hymechromone (b), esculetin (c), and scopoletin (d) are analyzed using DFT calculation. Some descriptor is used to identify such as ionisation energy (I), electron affinity (A), EHOMO, ELUMO, Egap, electronegativity ( ), hardness ( ), number of fraction electron transferred ( N). Based on the EHOMO, ELUMO, Egap, electronegativity ( ), hardness ( ), the order of inhibitor potential of coumarin and it derivative is c > d > b > a. However, based on the number of fractional electrons transferred ( N), the potential inhibitor of coumarin and it derivative are c > b > d > a.

Analysis of Corrosion Inhibitor Experiment Design from Tea Extract as Contextual Chemistry Learning

Experiments are an essential part of teaching chemistry in schools. Experiments in schools involving corrosion sub-materials currently only focus on determining the factors that affect corrosion. There has been no investigation into corrosion prevention using natural materials. The purpose of this research is to identify chemical competency standards in the corrosion sub-material and evaluate the potential of experimental designs for producing iron corrosion inhibitors from tea extract as an alternative experiment in schools. A qualitative description was used in the research, with data collected through literature studies, laboratory experiments, and interviews. According to the study's findings, there was a link between the experimental stages of making iron corrosion inhibitors from tea extract and the corrosion sub-learning material's outcomes. Tea extract corrosion inhibitor can inhibit the best corrosion rate of 4.10-5 g/cm2.day at 20% inhibitor concentration with 90% inhibition efficiency. Based on an analysis of the financial aspect, it was stated that the experimental design of iron corrosion inhibitors from tea extract required a relatively low cost. In contrast, from the human resource readiness aspect, it was stated that this experimental design could be used as an alternative to chemical experiments based contextually on the corrosion sub-material in schools.

Adsorption of imidazolium-based ionic liquids on the Fe(1 0 0) surface for corrosion inhibition: Physisorption or chemisorption?

The use of imidazolium-based ionic liquids (ILs) as corrosion inhibitors for iron was studied using both first-principles based density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD), to understand their adsorption structure, stability, and mechanism. A total of 36 ionic liquids (ILs) were selected, with various anion type (Cl−, Br−, I−, N(CN)2−, BF4− and PF6−) and alkyl chain length (Cn, n = 0, 1, 2, 4 and 6). Our calculations revealed that the ILs exhibit strong adsorption on the metal surface and is classified as chemisorption under various different criteria. AIMD simulations including explicit solvation effects verified that these adsorption configurations calculated under vacuum are representative of the adsorption process in an aqueous environment. Furthermore, we showed that the basis of this chemisorption interaction is through net electron donation from the iron slab to the imidazolium ring. Employing dispersion corrected DFT methods (DFT-D3), we demonstrated that the alkyl chain length of the cation greatly influences adsorption energy. Finally, we showed that DFT calculations model the adsorption process much more accurately compared to classical molecular dynamics calculations. The results from this computational study agree with past experimental findings and demonstrate that DFT calculations can be used to provide insight into the nature of the adsorption process of the green and sustainable ILs involved in corrosion inhibition.

The inhibition efficiencies of some organic corrosion inhibitors of iron: An insight from density functional theory study

Molecular geometry, electronic structure, and adsorption behavior of a series of organic corrosion inhibitors have been studied by using a density functional theory (DFT) method. Among these organic corrosion inhibitors, 1H-benzotriazole is found to have the excellent corrosion inhibitor because of considerable adsorption energy. The electronic structure analysis shows that 1H-benzotriazole has the smallest HOMO-LUMO gap among all corrosion inhibitors studied here. Geometric optimization and electrostatic potential analysis show that three N atoms of triazole ring in 1H-benzotriazole are potential sites for adsorption on the Fe(111) surface. Mechanism investigation shows that the strong adsorption behavior arises from an donor-acceptor bonding interaction between Fe(111) surface and 1H-benzotriazole molecule.

Investigation of 3‐(phenylsulfinyl)indoles self‐assembled monolayer for the inhibition of iron corrosion in acidic media

Abstract3‐(phenylsulfinyl)indoles have been synthesized by the direct sulfoxide reaction of 1H‐indoles with benzenesulfenamide in water as a green reaction medium. The corrosion inhibition effects and the hydrophobicity of the self‐assembled films were explored by electrochemical methods and surface analysis methods. The results show that the self‐assembled film mainly inhibits the cathodic process of the iron electrode. After the iron electrode was assembled in 5 mM 3‐(p‐tolylsulfinyl)‐1H‐indole/3‐((4‐fluorophenyl)sulfinyl)‐1H‐indole ethanol solutions for 9 h, the corrosion inhibition efficiencies in 1.0 M HCl solution reached 91.50% and 94.24%, respectively. The surface morphology of the self‐assembled film on iron exposed to the test solution was examined using scanning electron microscopy and the chemical composition of the corrosion inhibition surface was analyzed by X‐ray photoelectron spectroscopy. In the quantum chemical calculation part of this study, the active adsorption sites on the metal surface are located in the indole‐sulfoxide framework, forming feedback bonds and coordination bonds with an iron atom.

Monosaccharides as green corrosion inhibitors of iron (Fe) and aluminium (Al) metals

Monosaccharides as green corrosion inhibitors of iron (Fe) and aluminium (Al) metals

In Silico Approaches for Some Sulfa Drugs as Eco-Friendly Corrosion Inhibitors of Iron in Aqueous Medium

This paper addresses the prediction of the adsorption behavior as well as the inhibition capacity of non-toxic sulfonamide-based molecules, also called sulfa drugs, on the surface of mild steel. The study of the electronic structure was investigated through quantum chemical calculations using the density functional theory method (DFT) and the direct interaction of inhibitors with the iron (Fe) metal surface was predicted using the multiple probability Monte Carlo simulations (MC). Then, the examination of the solubility and the environmental toxicity was confirmed using a chemical database modeling environment website. It was shown that the presence of substituents containing heteroatoms able to release electrons consequently increased the electron density in the lowest unoccupied and highest occupied molecular orbitals (LUMO and HOMO), which allowed a good interaction between the inhibitors and the steel surface. The high values of EHOMO imply an ability to donate electrons while the low values of ELUMO are related to the ability to accept electrons thus allowing good adsorption of the inhibitor molecules on the steel surface. Molecular dynamics simulations revealed that all sulfonamide molecules adsorb flat on the metal surface conforming to the highly protective Fe (1 1 0) surface. The results obtained from the quantum chemistry and molecular dynamics studies are consistent and reveal that the order of effectiveness of the sulfonamide compounds is P7 > P5 > P6 > P1 > P2 > P3 > P4.

Natural Product-Derived Phosphonic Acids as Corrosion Inhibitors for Iron and Steel.

Organic acids, typically derived from an oil-based value chain, are frequently used as corrosion inhibitors in industrial metal working fluids. The criteria for selection of these corrosion inhibitors have changed in the last decades, and are today not only performance-driven, but influenced by ecological considerations, toxicity and regulatory standards. We present scalable semisynthetic approaches to organic corrosion inhibitors based on phosphonic acids from renewable resources. They have been evaluated by chip filter assay, potentiodynamic polarization measurements, electrochemical impedance measurements and gravimetry for corrosion protection of iron and steel in an aqueous environment at slightly alkaline pH. The efficacy of several phosphonic acids tested was found to be strongly dependent on structural features influencing molecular self-assembly of protective layers, and the solubility of salts formed with di- and trivalent cations from the media or formed during corrosion. A carboxyphosphonic acid (derived from castor oil) was found to have remarkable anticorrosive effects in all media tested. We attribute the anticorrosion properties of this carboxyphosphonic acid to the formation of particularly stable protective layers on the metal surface. It might thus serve as a commercially attractive substitute for current acidic corrosion inhibitors, derived from renewable resources.

Pregled aminokiselina koje se koriste kao inhibitori korozije na metalu/legurama gvožđa u agresivnim sredinama

Research into the use of safe and environmentally friendly corrosion inhibitors can pave the way for an understanding of their inhibition mechanisms in metallic alloy materials. This review seeks to present and discuss the research work reported in the literature on the use of amino acids and their derivatives as corrosion inhibitors for iron and its alloys in different aggressive solutions. This non-toxic, biodegradable and relatively cheap corrosion inhibitor has shown to be efficient as an inhibitor for metals/alloys in acidic, alkaline and neutral solutions depending on experimental conditions. Electrochemical and surface techniques were among the most often used techniques to evaluate the corrosion inhibition efficiency of amino acids. Highest values of inhibition efficiency can be obtained in the presence of ions as Iand Br. This review presents and discusses most of the contributions made in literature on the use of amino acids and their derivatives as corrosion inhibitors for iron and its alloys.

APPLICATION OF JENGKOL PEEL (Pithecollobium jiringa) AS IRON CORROSION INHIBITORS IN HYDROCHLORIC ACID MEDIUM

The purpose of this study is to apply the Jengkol (Pithecellobium jiringa) peel like an iron inhibitor in a 3% hydrochloric acid medium. In this study, Jengkol peel is applied in powder form, concentrated extract form, and tannin form. The use of Jengkol peel as iron corrosion inhibitors in these three forms is made to see the ability of the three forms to act as inhibitors. The variations of inhibitor addition were 1g, 3g, 5g, 7g, and 9g for each form. Based on the results obtained, the three forms of inhibitors can act as good inhibitors for iron. Likewise, with the concentration of inhibitors used, the addition of 1g of Jengkol peel inhibitors for all forms has a good effect as an iron corrosion inhibitor. The results showed that the lowest corrosion rate on the iron plate was obtained by adding g of inhibitor and immersion time for 12 days for each form. The results achieved are not much different from the corrosion rate in the addition of inhibitors of 1g, 3g, 5g, and 7g for each form. This indicates that the addition of 1g inhibitors in each form can act to inhibit the iron corrosion rate.

The Inhibition Efficiencies of Some Organic Corrosion Inhibitors of Iron: An Insight from Density Functional Theory Study

The Inhibition Efficiencies of Some Organic Corrosion Inhibitors of Iron: An Insight from Density Functional Theory Study