Corrosion assessement of mild steel in acid environment using novel triazole derivative as a anti-corrosion agent: A combined experimental and quantum chemical study

Rahmani, Hooman; Alaoui, K. Ismaily; Azzouzi, M. El; Benhiba, F.; Hallaoui, A. El; Raïs, Z.; Taleb, M.; Saady, Abed; Labriti, B.; Aouniti, A.; Zarrouk, A.

doi:10.1016/j.cdc.2019.100302

Cited by 62 publications

(16 citation statements)

References 48 publications

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“…The quantum chemical parameters were calculated by DFT using Gaussian 09W to analyze the corrosion inhibition mechanism of DPIP and OPIP. The optimized molecular structure and its molecular orbital [highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)] were obtained by the b3lyp/6-31G method, which is considered an efficient and reliable method to deal with quantum chemical problems (Rahmani et al, 2019a). All parameters such as E HOMO , E LUMO , the energy gap (ΔE = E HOMO − E LUMO ), the dipole moment (μ), and the fraction of electrons transferred (ΔN) of the studied compounds in neutral forms were calculated and discussed (El-Hajjaji et al, 2018).…”

Section: Dft Calculationsmentioning

confidence: 99%

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Cao

Huang

et al. 2022

Front. Mater.

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The inhibitory performance of imidazole [1,2-a] pyrimidine derivatives, namely, 2,4-diphenylbenzo [4,5]imidazo [1,2-a]pyrimidine (DPIP) and 2-(4-octylphenyl)-4-phenylbenzo [4,5]imidazo [1,2-a]pyrimidine (OPIP), against mild steel corrosion in 1 mol L−1 HCl solution was studied by weight loss at different temperatures, potentiodynamic polarization curves (PDP), electrochemical impedance spectroscopy (EIS), and surface analysis technology. The two corrosion inhibitors showed an outstanding inhibition performance, and the inhibition efficiency achieved 91.9% for OPIP and 90.5% for DPIP at a concentration of 0.1 mmol L−1. Electrochemical methods showed that DPIP and OPIP behaved as mixed-type inhibitors. Density function theory (DFT) and molecular dynamic simulation (MD) were approached to theoretically study the relationship of the inhibitor structure and anti-corrosion performance, which were also compatible with the weight loss and electrochemical observations.

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Section: Dft Calculationsmentioning

confidence: 99%

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Cao

Huang

et al. 2022

Front. Mater.

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“…These results indicate that the surface communicates more e ciently with the AADZ molecules. Theoretical modeling approaches based on Monte Carlo and molecular dynamics simulation (MDs) have been utilized to investigate adsorption at the organic molecule interaction while considering the solvant [35]. As it can be observed in Fig.…”

Section: Local Reactivity Descriptorsmentioning

confidence: 99%

Corrosion Inhibition Performance of Azelaic Acid Dihydrazide And Its Potential Predicted To Target The SARS-CoV-2 Spike Protein With Docking Study

Abdelmalek

Barhoumi

Bayadi

et al. 2021

Preprint

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The adsorption of azelaic acid dihydrazide as an environmentally friendly mild steel corrosion inhibitor on the iron surface was modelled in this study. We used density functional theory (DFT) calculations and Monte Carlo (MC) and Molecular dynamics (MD) simulations to illustrate the interactions engaged. The interaction of the azelaic acid derivatives with iron metal (Fe) was examined by DFT as a typical example of a corrosion prevention mechanism after the optimized molecular structures of these molecules were investigated. Structures, binding energies, Fikui's charge indicator, electron transfer, and chemical potential are all discussed, the presence of significant binding between the inhibitor and Fe metal is supported by analysis of the resultant complex. Then, in an acidic solution comprising 491,H2O, nine chlorine ions Cl-, and nine hydronium ions H3O+, molecular dynamic, Monte Carlo (MC) simulation were used to model the adsorption of azelaic acid dihydrazide on the iron Fe (110) surface. In addition, radial distribution function (RDF) and interaction energy (Ei) were evaluated in this work to further our understanding of interactions between azelaic acid dihydrazide and iron surfaces. Furthermore, we discovered that our inhibitors have an excellent ability to slow down the movement of corrosive particles in law temperature and thus to inhibit the metallic substrate against corrosive electrolyte, based on the temperature impact investigation. The result of density functional theory, Mont Carlo and molecular dynamic descriptors obtained were in good agreement with the experimental result.

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“…For example, they have antibacterial, antihistamine, analgesic, insecticidal, antifungal, and antitumor properties [ 26 , 27 ]. Triazoles are used as catalyst components [ 28 , 29 , 30 ] and anticorrosive agents [ 31 , 32 ]. They are also applied in fluorescent material production [ 33 ] and plant protection products [ 26 , 34 , 35 , 36 ].…”

Section: Introductionmentioning

confidence: 99%

New Polymer Inclusion Membranes in the Separation of Palladium, Zinc and Nickel Ions from Aqueous Solutions

2021

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The new polymer inclusion membrane (PIM) with a 1-alkyltriazole matrix was used to separate palladium(II) ions from aqueous chloride solutions containing a mixture of Zn-Pd-Ni ions. The effective conditions for transport studies by PIMs were determined based on solvent extraction (SX) studies. Furthermore, the values of the stability constants and partition coefficients of M(II)-alkyltriazole complexes were determined. The values of both constants increase with the growing hydrophobicity of the 1-alkyltriazole molecule and have the highest values for the Pd(II) complexes. The initial fluxes, selectivity coefficients, and recovery factors values of for Pd, Zn and Ni were determined on the basis of membrane transport studies. The transport selectivity of PIMs were: Pd(II) > Zn(II) > Ni(II). The initial metal ion fluxes for all the cations increased with the elongation of the alkyl chain in the 1-alkyltriazole, but the selectivity coefficients decreased. The highest values of the initial fluxes at pH = 4.0 were found for Pd(II) ions. The best selectivity coefficients Pd(II)/Zn(II) and Pd(II)/Ni(II) equal to 4.0 and 13.4, respectively, were found for 1-pentyl-triazole. It was shown that the microstructure of the polymer membrane surface influences the kinetics of metal ion transport. Based on the conducted research, it was shown that the new PIMs with 1-alkyltriazole can be successfully used in an acidic medium to separate a mixture containing Pd(II), Zn(II) and Ni(II) ions.

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Corrosion assessement of mild steel in acid environment using novel triazole derivative as a anti-corrosion agent: A combined experimental and quantum chemical study

Cited by 62 publications

References 48 publications

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Imidazo [1,2-a] Pyrimidine Derivatives as Effective Inhibitor of Mild Steel Corrosion in HCl Solution: Experimental and Theoretical Studies

Corrosion Inhibition Performance of Azelaic Acid Dihydrazide And Its Potential Predicted To Target The SARS-CoV-2 Spike Protein With Docking Study

New Polymer Inclusion Membranes in the Separation of Palladium, Zinc and Nickel Ions from Aqueous Solutions

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