In-depth evaluation of pyran derivatives for mild steel corrosion protection in 1.0 M HCl: An experimental and theoretical analysis DOI

A. El karkouri,

Khadija Dahmani,

Otmane Kharbouch

et al.

Published: Sept. 5, 2024

Abstract The corrosion inhibition properties of two inhibitors, 2-Amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7-tetrahydrobenzo[b] pyran (ZE1-4-Cl) and 2-Amino-3-cyano-4-(4-nitrophenyl)-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b] (ZE2-4- NO2), on mild steel in a 1.0 M HCl solution was evaluated using Tafel polarization Electrochemical Impedance Spectroscopy (EIS). inhibitory efficiency increases with decreasing temperature. Additionally, the also increasing inhibitor concentration. Notably, better NO2) achieves an 93.7% at temperature 298 K optimal concentration 10− 3M. adsorption both inhibitors surface found to follow Langmuir model, study shows that compounds are adsorbed metal through chemical bonding (chemisorption) following isotherm. experimental results reveal these organic effective solution. SEM Energy Dispersive X-Ray Analysis (EDS) were employed confirm presence barrier layer enveloping steel, contributing characterization. interactions iron primarily facilitated by possessing electron-accepting properties, as evidenced DFT molecular dynamic (MD) simulations.

Language: Английский

Unveiling the mechanisms behind high CO2 adsorption by the selection of suitable ionic liquids incorporated into a ZIF-8 metal organic framework: A computational approach DOI
Abdelkarim Chaouiki,

Maryam Chafiq,

Young Gun Ko

et al.

Environmental Research, Journal Year: 2024, Volume and Issue: 246, P. 118112 - 118112

Published: Jan. 4, 2024

Language: Английский

Citations

35

Environmentally Benign Grape Seed Oil for Corrosion Inhibition: Cutting-Edge Computational Modeling Techniques Revealing the Intermolecular and Intramolecular Synergistic Inhibition Action DOI Open Access

A. Batah,

Aisha H. Al-Moubaraki,

Ehteram A. Noor

et al.

Coatings, Journal Year: 2024, Volume and Issue: 14(1), P. 77 - 77

Published: Jan. 5, 2024

The growing interest in eco-friendly alternatives has sparked research into essential oils as corrosion inhibitors, offering an innovative approach. Investigating their unique properties, researchers aim to advance engineering for a sustainable future. Despite promising lab results, the exact mechanism of action is not fully understood, highlighting need further exploration. Using computational modeling, we explored how grape seed oil (GSO) compounds interact with carbon steel (C38) surfaces, unraveling inhibitive properties against corrosion. Employing various simulation methods, such density functional theory (DFT), functional-based tight-binding (DFTB), and molecular dynamics (MD), this study validates experimental findings unveils novel insights underlying mechanisms these interactions. Quantitative analysis quantifies inter- intramolecular synergistic effect suggests that LA@OA promotes charge-transfer process. DFTB calculations reveal parallel adsorption configuration LA OA molecules sufficiently strong form stable layer on Fe surface large negative value Eads (6.74 eV). Experimental results demonstrated inhibition performance GSO extract exhibited notable increase increasing concentrations, reaching higher efficiency 79% at 0.5 g/L GSO. EIS existence inhibitor film increases resistance charge transfer (about 80 Ω cm2 g/L), indicating superior barrier anticorrosion formed film. theoretical validate exceptional provide compelling evidence remarkable ability prevent C38 substrate. offer potential pathways development interestingly foundation understanding field.

Language: Английский

Citations

13

BMPD-Assisted Enhancement of Corrosion Resistance of Carbon Steel: Experimental and First-Principle DFTB Insights DOI Creative Commons

Omar Id El Mouden,

Aisha H. Al-Moubaraki,

Maryam Chafiq

et al.

Metals, Journal Year: 2024, Volume and Issue: 14(1), P. 69 - 69

Published: Jan. 6, 2024

Green corrosion inhibitors are gaining recognition for their sustainable, cost-effective, and environmentally friendly nature, along with impressive water solubility high inhibition efficiency. They offer a promising solution to combat issues that plague various industries. However, harness the full potential of these eco-friendly inhibitors, profound understanding development underlying mechanisms is essential. This knowledge key paving way next generation protection materials. Herein, comprehensive study was conducted understand adsorption, efficiency, stability 3-benzoyl-4-hydroxy-2,6-bis(4-methoxyphenyl)-4-phenylcyclohexane-1,1-dicarbonitrile (BMPD). investigated performance BMPD applied carbon steel (CS) in 1 M hydrochloric acid (HCl) solution. The effect examined using weight loss, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), theoretical studies. surface morphology also characterized Tafel analysis shows mixed inhibitor. results obtained by indicate inhibitory increases increasing inhibitor concentration. adsorption on CS obeyed Langmuir isotherm. Thermodynamic parameters were calculated discussed. Furthermore, this involved computational compound. Using quantum chemical calculations first-principle simulations, we delved into structural electronic properties as well interfacial between studied molecule iron surface.

Language: Английский

Citations

13

A Novel Coating System Based on Layered Double Hydroxide/HQS Hierarchical Structure for Reliable Protection of Mg Alloy: Electrochemical and Computational Perspectives DOI Open Access

Maryam Chafiq,

Aisha H. Al-Moubaraki, Abdelkarim Chaouiki

et al.

Materials, Journal Year: 2024, Volume and Issue: 17(5), P. 1176 - 1176

Published: March 2, 2024

Growing research activity on layered double hydroxide (LDH)-based materials for novel applications has been increasing; however, promoting LDH layer growth and examining its morphologies without resorting to extreme pressure conditions remains a challenge. In the present study, we enhance morphology examination conditions. By synthesizing Mg-Al directly plasma electrolytic oxidation (PEO)-treated Mg alloy surfaces pores at ambient pressure, direct synthesis was achieved feasibly autoclave requirements, employing suitable chelating agent. Additionally, enhancing corrosion resistance involved incorporating electron donor–acceptor compounds into protective layer, with 8-Hydroxyquinoline-5-sulfonic acid (HQS) that helps in augmenting through combination of ion-exchange ability organic layer. DFT simulations were used explain mutual interactions system provide theoretical knowledge interfacial process molecular level.

Language: Английский

Citations

12

Imidazole Derivative for Corrosion Protection: A Comprehensive Theoretical and Experimental Study on Mild Steel in Acidic Environments DOI

Khadija Dahmani,

Abderrazzak El Moutaouakil Ala Allah, Zakia Aribou

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: unknown, P. 135376 - 135376

Published: Sept. 1, 2024

Language: Английский

Citations

12

Design of novel dibenzalacetone-based organic inhibitor responsible for excellent corrosion performance: Electrochemical response and theoretical exploration DOI

M’bark Elhaid,

Elhachmia Ech-chihbi, Ayoub Mouhib

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: 176, P. 114236 - 114236

Published: March 5, 2025

Language: Английский

Citations

2

Inter- and intra-molecular synergism in designing MgO-MCC composite-based coating: An efficient inhibitor for excellent anticorrosion performance DOI

Hamid Ahchouch,

Abdelkarim Chaouiki,

Said Ait Talhajt

et al.

Process Safety and Environmental Protection, Journal Year: 2023, Volume and Issue: 177, P. 1461 - 1476

Published: Aug. 4, 2023

Language: Английский

Citations

24

Fabrication of Protective Organic Layer Using Schiff-Base Metal Complex Responsible for Excellent Corrosion Performance: Experimental and Theoretical Perspectives DOI Creative Commons

Hamid Ahchouch,

Abdelkarim Chaouiki, Aisha H. Al-Moubaraki

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(13), P. 15015 - 15029

Published: March 19, 2024

The effectiveness of a copper(II) complex with Schiff base derived from 2-amino-4-phenyl-5-methylthiazole and salicylaldehyde (APMS) as corrosion inhibitor for XC18 steel in an HCl solution was investigated. Experimental findings indicated slight negative correlation between inhibition efficiencies 1 M temperature but positive both concentration immersion time, respectively. weight loss measurement revealed that APMS achieved maximum rate 92.07% at 303 K. A fitting analysis demonstrated adheres to the Langmuir adsorption isotherm. electrochemical results enhanced inhibitive performance APMS, efficiency increasing concentrations increased, ultimately reaching peak 94.47% 5 × 10–3 mol L–1. Potentiodynamic polarization measurements acted mixed-type without affecting mechanism. Scanning electron microscopy investigations metal surfaces corroborated presence adsorbed organic layer. Advanced theoretical calculations utilizing density functional theory first-principles density-functional tight-binding were conducted gain insights into behavior on surface. derives its advantages crucial inter- intramolecular interactions, resulting formation resilient layer, line experimental findings. It is found APMS-based exhibits significant synergistic effect. current study offers design direction enhancing structural characteristics complexes, laying groundwork multifunctional frameworks minimize rates considerations real-world use cost-efficiency. ability replace harmful, expensive constituents sustainable, cost-effective alternatives represents outcome this study.

Language: Английский

Citations

9

Amelioration of protective organic layer using acenaphthene-based inhibitor responsible for excellent anti-corrosion performance: Experimental and computational perspectives DOI
Badr El-Haitout, Abdelkarim Chaouiki, R. Salghi

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1315, P. 138861 - 138861

Published: June 4, 2024

Language: Английский

Citations

9

Development of anti-corrosive layer on steel alloy using novel synthesized 8-hydroxyquinoline-based inhibitors: Experimental and theoretical approach DOI

S. Yaqouti,

N. Errahmany,

Mohamed Rbaa

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 167, P. 112691 - 112691

Published: June 5, 2024

Language: Английский

Citations

8