Anti-corrosive properties of 4-amino-3,5-bis(disubstituted)-1,2,4-triazole derivatives on mild steel corrosion in 2 M H3PO4 solution: Experimental and theoretical studies

Belghiti, M.E.; Karzazi, Y.; Dafali, A.; Obot, I.B.; Ebenso, Eno E.; Emran, Khadijah M.; Bahadur, Indra; Hammouti, B.; Bentiss, Fouad

doi:10.1016/j.molliq.2015.12.093

Cited by 92 publications

(17 citation statements)

References 74 publications

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“…The lower ELUMO values refer to its ability to accept electrons. When value ∆Egap decreases,the reactivity of L-Tryptophan inhibitor increases, as a result increase the inhibition efficiency of it 20 . Values of molecular parameters in gas and aqueous phases were listed in Table-5.…”

Section: Computational Studymentioning

confidence: 99%

Inhibiting Effects of L-Tryptophan on the Carbon Steel Corrosion in Alkaline Saline Solution

2017

RJC

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The inhibiting effect of L-tryptophan, that considered as an eco-friendly compound on the corrosion of carbon steel in saline solution ( 3.5% NaCl) at pH 11 was investigated potentiostatically at five temperatures in the range 293-313 K. Five concentrations of inhibitor were tested ranging from 5×10 -4 to 1×10 -2 mole L -1 . The addition of Ltryptophan to alkaline sodium chloride solution lowered the corrosion feasibility of the alloy. On the other hand, the corrosion feasibility increased with the rise of temperature. Carbon steel corrosion rate in the saline solution was decreased on increasing L-tryptophan concentration reflecting the inhibiting effect of L-tryptophan when it is present at high concentration in the saline solution. The efficiency of inhibition (%IE) of L-tryptophan increased with increasing the concentration of the inhibitor attaining a maximum value of 71.72 % when the L-tryptophan concentration in the saline solution became 1×10-2 mole L -1 , and decrease with the rise of temperature. Adsorption of L-tryptophan on the surface of carbon steel was considered to obey Langmuir isotherm. Gibbs free energy of adsorption of L-tryptophan on steel was -29.07 kJ mol -1 indicates a physisorption of the inhibitor on the surface of carbon steel alloy. Quantum mechanical study using DFT method with B3LYP/6-31G basis set was applied to achieve good relation between the inhibition efficiency and the chemical structure of L-tryptophan.

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Section: Computational Studymentioning

confidence: 99%

Inhibiting Effects of L-Tryptophan on the Carbon Steel Corrosion in Alkaline Saline Solution

2017

RJC

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“…After minimizing the Fe (111) surface and one of (M1/M2) molecules in water solvent molecules (30H2O), the corrosion system will be built by layer builder to place the (M1/M2) molecules on the iron (111) surface and the adsorption of bipyrazole derivatives on the iron (111) surface were simulated using the COMPASS (condensed phase optimized molecular potentials for atomistic simulation studies) force field [28]. The lower energies adsorption centers are identified by carrying out a MCs search of the configurationally space for (M1 & M2)/Fe (111) system [29,30]. All calculations related to the single and neutral form of bipyrazole derivatives and iron (111) surface obtained by Dmol …”

Section: Molecular Dynamics (Monte Carlo) Simulation Measurementsmentioning

confidence: 99%

“…Ionization potential (I), electron affinity (A), global hardness (η), global electrophilicity index (χ), softness (S) and back donation energy (∆Eback donation) were determined as in previous work [29]. The shape of the HOMO and LUMO is structural dependant as shown in Fig.…”

Section: Quantum-chemical Calculationsmentioning

confidence: 99%

“…The adsorption of single inhibitor (M1/M2) molecule on the iron (111) surface in water solvent molecules and the formation of the (M1-Feads/M2-Feads) organometallic complexes on the iron surface were considered. The system was studied to find the lowest energies adsorption active centers on the inhibitor (M1/ M2) molecules [29,30]. Full geometry optimization of all investigated systems were performed using Materials Studio DMol 3 and Adsorption locator version 8.0 [26].…”

Section: M1 M2mentioning

confidence: 99%

“…The conformation of the most suitable inhibitor (M2) adsorbed onto Fe (111) surface (30 H2O) in water solvent molecules obtained by the adsorption location module [29,30]. The top (right) and side (left) views of the most stable adsorption configurations for the adsorption of bipyrazole derivatives on iron Fe (111) surface in water solvent molecules obtained by MCs are shown in Fig.…”

Section: M1 M2mentioning

confidence: 99%

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Thermodynamic Characterization of Metal Dissolution and Inhibitor Adsorption Processes in Mild Steel/New Bipyrazole Derivatives/Hydrochloric Acid System

Bouklah¹,

Karzazi²,

Kaddouri³

et al. 2017

Asian J. Chem.

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Some bipyrazole derivatives {N,N'-bis-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N,N'-dimethylethane-1,2-diamine (M1) and N,N'-bis[(3-ethylcarboxylate-5-methyl-1H-pyrazol-1-yl)methyl]-N,N'-dimethyl ethane-1,2-diamine (M2)} have been studied as corrosion reduction for mild steel in 1 M HCl acid. Influence of inhibitors concentration as well as the temperature was investigated using chemical (weight loss) and electrochemical techniques. All the techniques employed are in good agreement. The protection efficiency rise with increasing inhibitors concentration and with rise temperature. Weight loss data used for determining the thermodynamic parameters of dissolution and adsorption processes and the interpretation of the results are given. Adsorption of inhibitor on the carbon steel surface is found to obey the Langmuir adsorption isotherm. Quantum chemical parameters calculation such as the energies of highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO), energy gap (∆Eg) between EHOMO and ELUMO, dipole moment (µ), ionization potential (I), electron affinity (A), global hardness (η), global electrophilicity index (χ), softness (S), back donation energy (∆Eback donation) total energy and effective atomic charges were calculated. In addition, Monte Carlo (molecular dynamics) simulation was used to simulate the adsorption of bipyrazole derivatives on the iron surface in 1 M HCl acid.

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Origanum Grosii Extracts as Novel Eco‐Friendly Corrosion Inhibitors for Mild Steel In HCl Medium

Elyoussfi,

Hassouni,

Benhiba

et al. 2024

Chemistry & Biodiversity

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Two green inhibitors extracted from an endemic species (Origanum grosii (Og)) using two solvents of different polarity (water and ethanol), OgW (aqueous extract) and OgE (ethanolic extract), were used for the anticorrosion of mild steel (M steel) in a 1M HCl medium. Anticorrosive performance of OgW and OgE was assessed using electrochemical techniques, weight loss method and SEM/EDX surface analysis. The results show that OgW achieves a maximum inhibition efficiency of 92% and that the extract in aqueous medium is more efficient than the extract in ethanolic medium (less polar). Both extracts act as mixed inhibitors and their corrosion process is predominantly governed by charge transfer. Concentration and temperature effect was studied and shown that they are two antagonistic parameters for the evolution of inhibitory effectiveness of OgW and OgE. The adsorption isotherms of the two inhibitors OgE and OgW obey to the Langmuir adsorption model. Moreover, the examination of SEM and EDX support a deposit of both extracts on metal surface by an adsorption phenomenon. Besides, theoretical approach of the molecular structures of the major compounds M‐OgW and M‐OgE and inhibition efficiency was examined via DFT calculations and molecular dynamics simulations and it was consistent with the experimental findings.

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Anti-corrosive properties of 4-amino-3,5-bis(disubstituted)-1,2,4-triazole derivatives on mild steel corrosion in 2 M H3PO4 solution: Experimental and theoretical studies

Cited by 92 publications

References 74 publications

Inhibiting Effects of L-Tryptophan on the Carbon Steel Corrosion in Alkaline Saline Solution

Inhibiting Effects of L-Tryptophan on the Carbon Steel Corrosion in Alkaline Saline Solution

Thermodynamic Characterization of Metal Dissolution and Inhibitor Adsorption Processes in Mild Steel/New Bipyrazole Derivatives/Hydrochloric Acid System

Origanum Grosii Extracts as Novel Eco‐Friendly Corrosion Inhibitors for Mild Steel In HCl Medium

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