Fe Surface Research Articles

DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of some basic heterocyclic compounds

ABSTRACT This study utilises a combination of density functional theory (DFT) approach, 6-31G (d, p) basis set, and Monte Carlo (MC) simulations. The goal is to understand the relationship between the structure and properties of heterocyclic inhibitors and how they interact with Fe (110) surfaces. Furan, pyrrole, thiophene, pyridine, pyridazine, pyrimidine, indole, benzofuran, carbazole, quinolone, isoquinoline, and imidazole are the chemicals that were looked at in this study. The DFT calculations provide important insights into various properties of the inhibitors, such as molecular structure, dipole moments, electrostatic potential maps, Reduced Density Gradient (RDG), UV spectroscopy, and thermal characteristics. Carbazole has the smallest energy difference (4.789 eV) and the highest softness (0.209 eV−1), It also has the most chemical activity, Furthermore, the Monte Carlo models demonstrate that these derivatives have favourable adsorption energies on the Fe (110) surface. Among them, carbazole shows significant inhibitory potential. The study confirms that the carbazole compound with the biggest negative adsorption energy (−95.495) actually has the smallest energy difference and fits with the MC simulation for adsorption on Fe (110) when it is not charged. Carbazole has much stronger adsorption than oxazole, showing how the structure of a molecule affects how well an inhibitor works.

Assessment of three quinolin-8-ol-imidazole hybrids as corrosion carbon steel inhibitors in acidic conditions employing practical and theoretical methodologies

Three hybrids of quinolin-8-ol-imidazole were scrutinized as corrosion inhibitors in 1 M HCl for carbon steel (Cstl). These hybrids are 5-((2-(4-(dimethylamino)phenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (Quin-Amino), 5-((4,5-diphenyl-2-(p-tolyl)-1H-imidazol-1-yl)methyl)quinoline-8-ol (Quin-Tolyl), and 5-((2-(4-bromophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (Quin-Br). The current research includes a mixture of methods. In addition to computational approaches, several experimental approaches were employed, such as electrochemical impedance spectroscopy (EIS), scanning electron microscopy (SEM-EDX), UV-vis spectroscopy, and potentiodynamic polarization (PDP). The investigated hybrids' corrosion resistance was encountered to be concerned by the concentration, temperature, and chemical structure, which attained a maximum of 96.1% for Quin-Amino, 93.4% for Quin-Tolyl, and 92.5% for Quin-Br at 10-3M, respectively. The PDP results illustrated that the studied hybrids performed as mixed-type inhibitors. In addition, the chemisorption of these hybrids on the Cstl surface obeyed the Langmuir adsorption isotherm. SEM-EDX confirmed that the effectiveness of the three hybrids lies in their capability to develop an organic layer on the Cstl surface. The density functional theory (DFT) was employed for theoretical calculations. Molecular dynamics (MD) simulations manifest that hybrids are oriented beneficially on the Fe (110) surface, providing a high surface coverage and thus a high inhibition performance.

In-depth investigation of corrosion inhibition mechanism: Computational, electrochemical, and theoretical studies of vanillin meldrum’s acid on mild steel surface in 1 M HCl

Vanillin Meldrum’s acid (VanMA) was successfully synthesized and thoroughly examined using techniques like elemental analysis, FTIR, NMR, UV–Vis spectroscopies, and single crystal X-ray diffraction. It crystallizes in a triclinic crystal system under the P-1 space group. A quantitative analysis of the intermolecular interactions in the crystal structures was performed using Hirshfeld surface analysis, which reveals that H···H contacts are the most significant contributing 43.2 % and the O···H/H···O contacts contributing 36.2 % of the total Hirshfeld surfaces. VanMA proved effective as a corrosion inhibitor in 1 M HCl, demonstrating a 62.19 % inhibition efficiency at an optimal concentration of 0.1 mM. It creates a protective layer on mild steel surfaces, adhering to the Freundlich adsorption isotherm (R2 = 0.9983) and displaying a physical adsorption mechanism (−12.72 kJ/mol). The corrosion inhibition efficacy of VanMA (0.1 mM) decreases in 1 M HCl as the temperature increases from 303 to 383 K. A shift towards physisorption is indicated by the increase in activation energy (Ea) from 12.37 to 16.42 kJ/mol. VanMA’s adsorption efficacy reduces at higher temperatures, increasing surface exposure and corrosion rates, but increasing activation enthalpy (ΔH° = 31.32 kJ/mol) and ΔS° = −113.63 J mol−1 K−1). The diameter of the semicircle rose as the concentration of VanMA increased, indicating that VanMA adsorption is responsible for the mild steel surface’s greater resistance to corrosion with increasing Rct values from 224 to 641 Ω cm2 and decreasing capacitance double layer (Cdl) values from 4.480 × 10−5 to 1.560 × 10−5 μFcm2, confirming VanMA’s efficacy as a corrosion inhibitor at 65.05 %. The SEM-EDX and AFM images show the smoother mild steel surface at 0.1 mM VanMA. VanMA was verified as a mixed-type inhibitor by showing shifts of less than 85 mV with respect to the blank PDP. The inhibition efficiency (IE%) increased up to 77.89 % while the icorr values decreased to 1.1850 × 10−5 A/cm2 as the VanMA concentration rose. In XPS, the presence of VanMA was identified by the presence of FeO (713.60 eV) and CO (287.93 eV), which signifies the adsorption of VanMA onto mild steel by the O atom and the negatively charged O ion via a mixed adsorption. DFT and Mulliken population analysis deduced that the VanMA interacted with the mild steel through mixed adsorption. VanMA adsorbs almost parallel to the Fe (1 1 0) surface, forming a barrier that protects from corrosion, according to the MD modeling. While the significant negative adsorption energy (−309.490 kcal/mol) verifies the stability and spontaneity of the adsorption process.

Atomic-Level Insights into the Adsorption of Methyl-Substituted Quinoxalinones on Fe(110): A Dispersion-Corrected DFT Analysis.

Corrosion of metallic equipment is a critical issue across various industries, necessitating the development of advanced protective strategies. This study utilized dispersion-corrected density functional theory (DFT) with Becke-Johnson D3(BJ) to examine the atomic-level adsorption of quinoxalinones on Fe(110) surfaces, focusing on optimizing substitution strategies to enhance corrosion inhibition. Three quinoxalinones, quinoxalin-2(1H)-one (QNO), 3-methylquinoxalin-2(1H)-one (QNOM), and 3,7-dimethylquinoxalin-2(1H)-one (QNO2M), were investigated in various configurations and protonation states. Protonated quinoxalinones demonstrated a stronger surface affinity, primarily interacting through oxygen atoms and conjugated systems, with greater energetic stability compared to neutral molecules, driven by enhanced electrostatic interactions and charge transfer mechanisms. The parallel adsorption configuration was more stable than the perpendicular mode, which in some adsorption systems did not form bonds with the iron surface. Notably, the presence of methyl substitutions did not significantly enhance adsorption strength; QNO exhibited higher energetic stability due to reduced steric interference, which maintained its planarity. Projected density of states (PDOS), electron density difference (EDD), and electron localization function (ELF) analyses confirmed the importance of charge transfer between quinoxalinone active sites and the 3d orbitals of iron in stabilizing the adsorption of molecules. These findings underscore the importance of judicious quinoxalinone functionalization to preserve their efficacy as corrosion inhibitors.

Efficient photodegradation of acid orange 7 in water using a facile ultrasound-assisted microwave-combustion synthesized Ag-ZnAl2-xFexO4 solid-solution photocatalyst

This study explores the development of Ag-ZnAl2-xFexO4 solid-solution photocatalysts for Acid Orange 7 (AO7) degradation under visible light irradiation. The microwave auto-combustion method was employed to synthesize these photocatalysts, allowing for the investigation of the influence of Fe substitution (x) on their properties and performance. Characterization techniques revealed a trade-off between Fe content, surface area, pore size, and light absorption capacity. The Ag-ZnAlFeO4 variant achieved an optimal balance, demonstrating exceptional photocatalytic activity for AO7 degradation. This optimized photocatalyst achieved a removal efficiency of 99.3 % under neutral pH conditions, highlighting its effectiveness and potential for practical applications. Interestingly, the mineralization efficiency of AO7 reached 85.2 % after 160 minutes of reaction time. Kinetic studies supported the superior performance of Ag-ZnAlFeO4, attributing its success to its favorable morphology, high surface area, strong light absorption, and minimal electron-hole pair recombination. The proposed degradation mechanism involves light absorption, generation of electron-hole pairs, and their subsequent reactions with water and oxygen molecules to degrade AO7. This work establishes Ag-ZnAl2-xFexO4, particularly Ag-ZnAlFeO4, as a promising visible-light photocatalyst for the efficient degradation of organic pollutants.

Exploring the Experimental and Theoretical Studies and Inhibition Mechanism of Passiflora Incarnata Extract as a Novel Green Inhibitor for API 5CT N80 in an Aggressive Environment.

Corrosion is a crucial problem worldwide that heavily affects natural and industrial environments and can cause machinery breakdown and deterioration of construction assemblies, thus threatening the lives of humans and accelerating the consumption of natural metal reservoirs. In this study, we deployed passiflora incarnata extract (PIE) as an eco-friendly green inhibitor to prevent API 5CT N80 (CS-N80) corrosion in 1 M HCl. The chromatograms of the gas chromatography-mass spectroscopy analysis of PIE have identified 25 compounds. The weight loss method reveals that 150 ppm of the extract offers 90.4% inhibition efficiency (IE) to CS-N80 immersed in 1 M HCl solution at 25 °C. However, at higher temperatures (45 °C), % IE increases and reaches 92.1%. The electrochemical characterization of the adsorbed layer on CS-N80 was tested by utilizing electrochemical methods (electrochemical impedance spectroscopy and polarization) in 1 M HCl. Polarization diagrams displayed that PIE is a mixed-type inhibitor that retards CS-N80 corrosion. Temkin adsorption isotherm is the best fit for adsorbed PIE on the CS-N80 surface. IE was improved by raising the temperature (chemical adsorption). Examining the morphology of CS-N80 sheets through scanning electron microscopy, energy-dispersive X-ray, X-ray photoelectron spectroscopy, and Fourier transform infrared analysis furnishes valuable insights into their surface characteristics. The results of a quantum chemical computation show that the three PIE components have strong anticorrosion properties. According to findings from molecular dynamics simulations, the three PIE components can have a high binding energy and can be adsorbed in a parallel manner at the Fe(110) surface. All tests have shown that the PIE composite conversion adsorbed with a self-healing property and lower corrosion current density was precipitated on the steel surface.

Exploring the performance of Coriandrum sativum extract as an effective corrosion inhibitor for mild steel in a [formula omitted] medium, and its sustainable application in the eco-friendly removal of heavy metals

This research investigated the performance of coriander seeds, for the first time, in two critical phenomena: wastewater treatment and corrosion inhibition in acidic environments. On one hand, the aqueous extracts from Coriandrum sativum seeds (CE) were evaluated for mild steel corrosion inhibition in a 2.0 M phosphoric acid medium using several techniques such as phytochemical analysis (GC-MS), potentiodynamic polarization, electrochemical impedance spectroscopy, scanning electron microscopy (SEM-EDAX) and theoretical analyses, including DFT calculations and Molecular Dynamic Simulations, further elucidated the major chemical components. First, the phytochemical analysis has proved that CE contains heteroatoms. Second, the electrochemical results indicate that CE behaves as a mixed type inhibitor and the corrosion reaction is controlled by charge transfer process. Finally, The theoretical calculations confirmed that the active compounds of CE can be adsorbed on the Fe (1 1 0) surface through physical patterns and by sharing charges with iron to form coordinate bonds. The acquired results have shown a strong correlation between corrosion inhibition efficiency that was about 93 %, SEM-EDAX and DFT parameters. On the other hand, the study examined coriander seeds (CS) in powder form as a removal of copper ions in aqueous solutions through Atomic Absorption Spectroscopy and Inductively Coupled Plasma analysis. The parametric study was effectuated by establishing the effect of contact time, adsorbent mass, solution pH and stirring speed. The removal rate was about 79 %. Regeneration studies showed that CS could be reused for five cycles without significant loss of effectiveness. SEM-EDAX analysis has proved the studied process.

Novel dopamine-derived carbon modified fe-based metal–organic framework enhanced aptasensor rendering ultrasensitive electrochemical detection of oxytetracycline

In the present work, an aptasensor with dual binding sites based on Au NPs modified with self-polymerized polydopamine (PDA) and Fe-MOF is successfully constructed. In terms of standard electron transfer, the cyclic voltammetry (CV) analysis showcases a rate constant (ks) of 96.0 s−1, signifying an exceptional electron transfer rate of oxytetracycline at the sensor interface of Apt/Au@PDA@NH2-MIL-101(Fe)/GCE. Further deepening the investigation into electrochemical kinetics using chronoamperometry (CA), we investigated the electrocatalytic parameters (Kcat) of Au@PDA@NH2-MIL-101(Fe) in relation to oxytetracycline. The results divulged an impressive average Kcat value of 3.06 × 105 M−1 S-1. This evidence robustly suggests the superior electrocatalytic activity of Au@PDA@NH2-MIL-101(Fe) when it comes to oxytetracycline oxidation. A custom-designed portable rapid detection platform was developed, achieving detection limits of 6.88 nM under static water flow conditions and 5.56 nM under dynamic conditions. Remarkably, the self-polymerization of PDA on Au NPs not only refines their size but also boosts their interaction with biomolecules, thereby promising excellent biocompatibility. Moreover, the abundance of –COOH groups and unsaturated Fe3+ sites on the NH2-MIL-101(Fe) surface furnishes a considerable number of grafting sites for the aptamer. More importantly, the redox interplay between Au@PDA and NH2-MIL-101(Fe) accelerates electron movement, thus amplifying the electrochemical signal and the detection sensitivity for oxytetracycline.

Exploring the adsorption characteristics of quinoline derivatives on iron via ab initio DFT simulations and COSMO-RS profiles

Quinoline derivatives have been the subject of extensive research due to their excellent electronic properties and wide range of applications. This study conducts a comprehensive computational examination of the adsorption properties of substituted quinoline derivatives on Fe(110) surfaces. Four specific compounds, namely 2-amino-7-hydroxy-4-phenyl-1,4-dihydroquinoline-3-carbonitrile (QN1), 2-amino-7-hydroxy-4-(p-tolyl)-1,4-dihydroquinoline-3-carbonitrile (QN2), 2-amino-7-hydroxy-4-(4-methoxyphenyl)-1,4-dihydroquinoline-3-carbonitrile (QN3), and 2-amino-4-(4-(dimethylamino)phenyl)-7-hydroxy-1,4-dihydroquinoline-3-carbonitrile (QN4) were investigated using first-principles density functional theory (DFT) calculations along with COSMO-RS analysis for solvation properties. Our results revealed that the presence of functional groups significantly influence the adsorption strength on Fe(110) surfaces. Quinoline molecules have adsorbed on the iron surface through complex mechanisms involving physical interactions and charge transfer. Specifically, QN1 and QN4 showed strong physical interactions with iron atoms while QN2 and QN3 exhibited high affinity to coordinate with Fe atoms. The stability of coordinated quinolines was enhanced by a notable charge redistribution and bond formation as observed via projected density of states (PDOS). On the other hand, electron density difference (EDD) and electron localization function (ELF) iso-surfaces highlighted the critical role of van der Waals interactions, predominantly influenced by nitrogen atoms, in stabilizing the adsorbed molecules. The COSMO-RS analysis elucidated the solvation characteristics, emphasizing the importance of hydrogen bond donor (HBD) and hydrogen bond acceptor (HBA) in the interaction of quinolines with water molecules. Overall, this study provides crucial insights into the molecular mechanisms underlying the corrosion inhibition properties of quinoline derivatives, emphasizing the influence of functional groups and solvation effects on adsorption behavior and stability.

Optimizing biosurfactant structure: Experimental and theoretical investigation of the influence of hydroxyl groups on sour corrosion mitigation

Oil and natural gas remain crucial for meeting global energy demands, but their extraction and processing face significant challenges due to sour corrosion. This study explores the influence of hydroxyl groups on the performance of biosurfactants, specifically sorbitol oleate (SOCI) and pentaerythritol oleate (POCI), in sour environments. This study reveals that the presence of more hydroxyl groups in inhibitor molecules significantly enhances their effectiveness against sour corrosion. A weight loss study showed that the corrosion rates dropped to 0.033 mm/y for POCI and 0.005 mm/y for SOCI from an initial rate of 0.490 mm/y in the blank solution, indicating the superior inhibition efficiency of SOCI (98.9 %) compared to POCI (93.3 %) at 24 × 10−4 M. Electrochemical measurements corroborated these findings, demonstrating increased corrosion resistance and reduced current densities in the presence of both inhibitors, with SOCI exhibiting better performance. The inhibition mechanism involves a combination of physical and chemical adsorption. Density functional theory calculations indicated the role of hydroxyl groups in enhancing adsorption and corrosion inhibition efficiency, with SOCI exhibiting a smaller energy gap, lower hardness, and higher softness compared to POCI. MD simulations confirmed the stable adsorption of both inhibitors on the Fe (110) surface, with SOCI showing a more favorable orientation and stronger interaction due to its higher number of hydroxyl groups. This facilitates stronger adsorption on the CS surface and the formation of a more robust protective film. The combined experimental and computational findings highlight the importance of molecular structure, film-forming ability, and hydroxyl content for the design and development of next-generation hydroxyl-rich biosurfactants for mitigating sour corrosion in the oil and gas industry.

How does the integration of amino acids enhance the bonding ability of triazine-based inhibitors with iron surfaces: Insights from SCC-DFTB, COSMO-RS and molecular dynamics simulations

Theoretical investigations into the adsorption of molecules on metal surfaces play a pivotal role in the development of more efficient corrosion inhibitors. This study offers a novel approach by combining Density Functional Tight Binding (DFTB), Molecular Dynamics (MD) simulations, and conductor-like screening model for realistic solvation (COSMO-RS) calculations to comprehensively assess the interaction and diffusion properties of glycine (Gly), 2,2′-azanediyldiacetic acid (IDA), and 5-aminopentanoic acid (5-APA) with two 1,3,5-triazine (Tris) derivatives (Tris-Gly and Tris-IDA) for corrosion protection of carbon steel in acidic medium. The solvation properties of these molecules were evaluated alongside their interaction strength with the Fe(1 1 0) surface, considering both neutral and protonated forms. DFTB simulations revealed a clear trend in interaction energies, following the order: Tris-IDA > Tris-Gly > 5-APA > IDA > Gly. It ranges from −1.191 eV to −1.853 eV, with the highest stability observed for protonated Tris-IDA (−1.853 eV), while neutral Glycine exhibits the lowest interaction energy (−1.263 eV). While these theoretical results diverged slightly from experimental observations, with Tris-Gly outperforming Tris-IDA, this discrepancy was attributed to steric effects and solvent interactions. The DFTB results also indicated strong covalent interactions, particularly involving acetic groups, between the inhibitors’ orbitals and the iron’s 3d orbitals. MD simulations further demonstrated the impact of protonation on inhibitor mobility, with reduced diffusion coefficients due to enhanced electrostatic interactions and hydrogen bonding. COSMO-RS solvation analysis confirmed the strong hydrogen bonding capabilities of these molecules with water. Overall, this study elucidates the mechanisms of corrosion inhibition by integrating multiple simulation techniques, providing key molecular insights that can guide the design of more effective corrosion inhibitors. The findings emphasize the significance of electronic interactions and molecular structure in enhancing inhibitor performance, making this a valuable contribution to corrosion science.

Combined DFT, Monte Carlo and Molecular Docking Studies of Benzene-1,x-diol O,Oʹ-diacetates (x = 2, 3, 4)

In this work, we report detailed computational studies of a series of isomeric compounds, namely benzene-1,2-diol O,Oʹ-diacetate (1), benzene-1,3-diol O,Oʹ-diacetate (2) and benzene-1,4-diol O,Oʹ-diacetate (3), using the DFT/B3LYP/6-311++G(d,p) basis set. The electronic and potential corrosion inhibition properties toward Fe and Cu of 1–3 were revealed. The Monte Carlo simulations were applied to reveal adsorption of the studied compounds on the Fe(110) and Cu(111) surfaces. It was established that all the studied compounds exhibit good molecule-to-metal electron charge transfer for both metals, of which compound 3, followed by 1, exhibit the best results. The Monte Carlo simulations predicted that compound 2 exhibits the lowest adsorption energy with the Fe(110) surface, while the same energy absolute value is about two times lower for the Cu(111) surface. This allowed to conclude that 2 is the most promising candidate among the series of the studied compounds for inhibiting corrosion on both Fe and Cu. Compounds 1–3 were probed in silico as potential inhibitors of a series of the SARS-CoV-2 proteins. The best activity was revealed against Nonstructural protein 3 (Nsp3_range 207–379-MES).

Theoretical and experimental studies on the electrochemical behavior of steel in HCl solution in the presence of two bio-inhibitor mixtures

In this new study, the inhibitory effectiveness of two bio-inhibitor mixtures has been studied on the corrosion characteristics of carbon steel in an HCl environment. The inhibitors were derived from a plant seed (quinoa seed-QS) and an insect extract (Oestrus ovis larvae-OOL). The total inhibitor concentration was a variable factor even the ratio of bio-inhibitor concentration was a fixed parameter. The electrochemical behavior of steel substrate was investigated through the Tafel polarization and electrochemical impedance spectroscopy measurements. Fourier transform infrared spectroscopy and field emission scanning electron microscopy were performed to identify bonds and analyze the morphology of the corroded surface of the steel. Additionally, molecular dynamics (MD) simulation and quantum calculations were applied to investigate the inhibitory influence of utilized bio-inhibitors. The experimental results indicated that the corrosion resistance decreased to 85 % when the optimum total concentration of the bio-inhibitor was 1 g L−1. The Langmuir model was used to illustrate the adsorption mechanism on the steel surface when physical adsorption occurred. Quantum chemical calculations revealed that the QS-inhibitor adsorbed more effectively onto the metal surface than the OOLE-inhibitor, due in part to a lower energy gap and higher HOMO energy. MD simulation and Monte Carlo calculations further confirmed that the QS-inhibitor was adsorbed on the Fe (110) surface with higher adsorption energy than the OOLE-inhibitor.

Effect of sulfur on synergistic corrosion behavior of Q235 and 16Mn steel in sodium aluminate solution

In this study, the corrosion electrochemistry and corrosion behavior of two steels were studied under the simulated alumina production conditions. The corrosion rate of 16Mn steel is greater than that of Q235 steel. The effect of S2− concentration on corrosion rate was significantly higher than that of S2O32−. The synergistic corrosion rates of Q235 and 16Mn steels increase at first and then decrease with the sulfur content, and the peak value appears when the concentration of S2− and S2O32− is 4 g/L and 3 g/L respectively. There are two main types of corrosion products: one is surface octahedral grain, which is composed of Fe2O3, Fe3O4 and Al2O3.The other is the interlayer corrosion between the surface layer and the matrix, which is composed of FeS, FeS2 and NaFeO2.The formation mechanism of the corrosion and corrosion mechanism were obtained by analyzing the phenomenon of ion competitive adsorption. Further validation and analysis of ion competition adsorption phenomenon were conducted using first-principles calculations based on density functional theory (DFT). The formation of corrosion products on the steel surface was investigated at an ion level, and the adsorption energies of OH− and S2− at the top site of Fe(110) surface were calculated. It was found that S2− is more likely to be adsorbed on the Fe(110) surface compared to OH−. The corrosion mechanism of steel is discussed preliminarily.

New insights into the influence mechanism of carbides on the localized corrosion of N80 carbon steel: Experiments and first-principles study

Carbides significantly influenced the corrosion behavior of N80 carbon steel. The specific types of carbides and their adsorption behavior at the interface with the steel matrix were particularly complex. This study comprehensively evaluated the impact of carbides on the localized corrosion of N80 steel using both computational and experimental techniques. The findings revealed that the predominant carbides in the steel were Fe3C, with a potential difference of approximately 65.3 mV greater than that of the steel matrix, leading to preferential dissolution of the steel matrix. The corrosion film that formed on the steel surface was loose and porous, enriched with Cl-, and insufficient to effectively prevent the penetration of corrosive media. The work function relationship between Fe3C and the steel matrix was Fe < Fe3C, and O exhibited a higher adsorption energy on the Fe surface than on the Fe3C surface. This resulted in a strong galvanic coupling corrosion effect between Fe3C and the steel matrix. Fe3C, acting as the cathodic phase in the galvanic corrosion process, accelerated the adsorption of O2 on the steel surface, which in turn led to significant dissolution of the steel matrix. This process facilitated the nucleation of pits, ultimately resulting in the formation of stable pits on the surface.

Exploration of modified β-cyclodextrin compounds as enhanced eco-friendly and easily accessible corrosion inhibitors for carbon steel in hydrochloric acid

β-CD was esterified independently with two distinct ionic liquids to evaluate their potential as corrosion inhibitors for carbon steel in a 1.0 M HCl solution. Experimental and computational methods were used to assess the inhibitors’ efficiency regarding temperature and concentration effects and to elucidate the adsorption mechanism. Both inhibitors acted as barriers, with a maximum inhibition efficiency of about 94 % at 200 ppm. There was a direct relationship between the inhibitor's concentration and their efficiency, while increasing the temperature reduced the inhibitors’ effectiveness. The thermodynamic and kinetic parameters were evaluated and studied. DFT calculation revealed the electronic structure and reactivity of the inhibitors. Molecular dynamic simulation provided insight into the optimal configuration and binding energies of inhibitors on the Fe (110) surface.

Insight into the corrosion inhibition mechanism of mild steel St1 in 2 M H2SO4 electrolyte by azithromycin

Mild steel is essential in modern industry due to its favorable mechanical properties and economic availability. However, its high susceptibility to corrosion, especially in acidic environments, poses a significant challenge, reducing service life, increasing operating costs, and raising the risk of failures. This study investigates the corrosion inhibition mechanism of mild steel St1 in a 2 M H2SO4 solution at various temperatures using the broad-spectrum antibiotic azithromycin (AZM). Experimental results indicate that AZM presence increases the polarization resistance of mild steel in the acidic solution. AZM acts as a mixed-type inhibitor, influencing the kinetics of both cathodic and anodic processes. The introduction of 200 mM AZM leads to an increase in the polarization resistance of the steel electrode in 2 M H2SO4 by up to 2.4 times. The inhibition mechanism involves forming a protective layer of protonated AZM forms on the negatively charged Fe surface. These protonated forms can also adsorb on cathodic areas, competing with hydronium ions (H3O+) and thereby inhibiting hydrogen evolution processes. The protective effect of AZM diminishes with increasing temperature of the corrosive environment, as confirmed by Monte Carlo simulations showing decreased adsorption energies for AZM and its protonated forms at higher temperatures. An assessment of the protective effect of 200 mM AZM showed that an increase in the temperature of the corrosive environment from 293 to 333 K leads to a decrease in the protective effect by almost 5.6 times. Quantum chemical calculations determined the reactivity of AZM and its protonated forms, identifying the molecular groups involved in the adsorption mechanism.

Experimental and DFT analysis of the concentration dependency of corrosion inhibition by a pyridine Schiff base for mild steel in HCl solution

In the present article, we studied the corrosion inhibition of the pyridine Schiff base N, N´-bis(4-dimethylaminobenzaldehyde)-2, 6-pyridinediamine (4-DMBPy) during the corrosion of mild steel AISI 1020 in a 0.1 M HCl solution. The electrochemical analysis by potentiodynamic polarization (PDP) and electrochemical impedance spectroscopy (EIS) revealed that the Schiff base promotes a protective efficiency up to 81 % at 25 ppm, followed by a decrease at higher concentrations.The Schiff base – surface interactions follow a Freundlich isotherm, indicating a physical adsorption mechanism. The theoretical calculus by Fukui function and dual reactivity descriptors confirmed the physical interaction with mild steel and the low reactivity of the adsorbed species that led to corrosion protection affecting the cathodic and anodic reactions. The quantum calculations by density functional theory (DFT) indicated that protective efficiency decreases due to the tendency to interact with each other. These interactions led to the formation of molecular aggregates and a desorption process. Molecular dynamics (MD) simulations exhibited that the 4-DMBPy molecule preferred to arrange parallel to the Fe (110) surface through physical adsorption. The results were complemented by the scanning electron microscopy (SEM), X-ray diffraction (XRD), Raman spectroscopy, and atomic force microscopy (AFM) analyses to reveal the further information about the corrosion process and the effect of the 4-DMBPy Schiff base as a corrosion inhibitor.

Atomistic Analysis of Sulphonamides as a Microbial Influenced Corrosion (MIC) Inhibitor.

Four sulfonamide-type microbial inhibitors were studied using density functional theory (DFT) to assess their effectiveness in controlling microbial corrosion. The experimental techniques (FTIR, SEM, EIS, EFM, and AFM) are beneficial for measuring properties such as chemical composition, bond formation, electrochemical behavior, and surface topography; however, DFT can be useful as a new method for understanding microbial corrosion. Sulfacetamide (SFC), sulfamerazine (SFM), sulfapyridine (SFP), and sulfathiazole (SFT) uniformly adsorb onto the iron surface and block the active site, reducing the corrosion rate. To study the effect on microbial activity, a 0.6 eV electric field was applied. The absolute increase in the interaction energy indicates that sulfonamides are effective microbial inhibitors. Electronic SFC, SFM, SFP, and SFT descriptors agree with the experimental inhibition efficiency. The shift of the density of state (DOS) toward a low energy level for sulfonamides indicates the stabilization of these molecules at the Fe (100) surface. The population analysis combined with atomic and molecular parameters further explains the anticorrosive mechanism of sulphonamides.

Evaluation of N80 Carbon Steel Corrosion in 15 wt.% HCl Using Isatin-hydrazones: A Comprehensive Approach with Chemical, Electrochemical Techniques, and DFTB Calculations

The adverse effects of corrosion on industrial metals, particularly N80 carbon steel under acidic conditions, call for developing effective corrosion inhibitors. Due to their structural and electrical properties, isatine-hydrazones have emerged as possible corrosion inhibitors. This study investigates the corrosion inhibition capabilities of two specific Isatin-hydrazones, (E)-1-octyl-3-(2-(5-oxo-4,4-diphenyl)-4,5-dihydro-1H-imidazol-2-yl)hydrazono)indolin-2-one (OPHIHI) and (E)-3-(2-(5-oxo-4,4-diphenyl)-4,5-dihydro-1H-imidazol-2-yl)hydrazono)indolin-2-one (OIHIHI), on N80 carbon steel in a highly acidic medium. The study assessed the corrosion inhibition efficacy of OIHIHI and OPHIHI using both computational and experimental approaches. Weight loss measurements, potentiodynamic polarization, and electrochemical impedance spectroscopy were used in the experiments. In contrast, density functional theory (DFT), molecular dynamics (MD), and tight-binding density functional theory (DFTB) were used in the computational analyses to elucidate the interaction mechanisms between the inhibitors and metal surfaces. The experiment demonstrated that both OPHIHI and OIHIHI effectively reduce corrosion rates in a 15 wt.% HCl solution at 303 K, achieving an inhibition efficiency of 96 % and 92 %, respectively, at an optimal 5 × 10−3 mol/L concentration. These inhibitors were discovered to form protective layers on the N80 carbon steel surface, offering mixed protective qualities (cathodic and anodic protection) with a preponderance of cathodic protection against carbon steel corrosion in 15 wt.% HCl. Computational studies supported the experiment's findings by demonstrating that isatin-hydrazones' superior electronic properties enabled them to form robust covalent bonds with the Fe (110) surface. Based on these results, OPHIHI and OIHIHI could be used as corrosion inhibitors in the oil and gas industry, particularly under highly acidic conditions.