Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes

Belghiti, M.E.; Echihi, S.; Mahsoune, A.; Karzazi, Y.; Aboulmouhajir, Aziz; Dafali, A.; Bahadur, Indra

doi:10.1016/j.molliq.2018.03.127

Cited by 86 publications

(16 citation statements)

References 30 publications

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“…Besides, the strength of the interfacial interactions has generally been evaluated based on the adsorption energy (

) or binding energy (

) and desorption energy (

). Binding energy is defined as the opposite of adsorption energy as follows (22) [33] :

In addition,

is the energy required to remove an adsorbate from the iron surface (110), a high value of

due to the strong adsorption of the inhibitor on the iron surface (110) [10] , [44] . The high value of the binding energy (or high absolute value of the adsorption energy) reproduces strong adsorption behavior.…”

Section: Resultsmentioning

confidence: 99%

“…In addition, dEads/dNinh is the energy required to remove an adsorbate from the iron surface (110), a high value of dEads/dNinh due to the strong adsorption of the inhibitor on the iron surface (110) [10,44]. The high value of the binding energy (or high absolute value of the adsorption energy) reproduces strong adsorption behavior.…”

Section: Strength Of Interfacial Interactionmentioning

confidence: 99%

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Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies

Lakbaibi

Damej

Molhi

et al. 2022

Heliyon

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“…Besides, the strength of the interfacial interactions has generally been evaluated based on the adsorption energy (

) or binding energy (

) and desorption energy (

). Binding energy is defined as the opposite of adsorption energy as follows (22) [33] :

In addition,

is the energy required to remove an adsorbate from the iron surface (110), a high value of

Section: Resultsmentioning

confidence: 99%

Section: Strength Of Interfacial Interactionmentioning

confidence: 99%

Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies

Lakbaibi

Damej

Molhi

et al. 2022

Heliyon

View full text Add to dashboard Cite

“…Where W is the weight loss, D is the density, T is the time of immersion and A is the area of the specimen respectively. The inhibition capability increases with the rise in the concentration of the inhibitor up to the optimum level [9], consequently, it was identified to decrease slightly, which is due to the interaction between adsorbed molecules at the sites [10]. The extent of inhibition depends on the nature and concentration of the inhibitor.…”

Section: Cr (Mmpy) =mentioning

confidence: 99%

Piper Nigrum Extract as an Environmentally-Safe Inhibitor for the Prevention of Mild Steel in 1.5 M Nitric Acid Medium

Balamurugapandian

2021

J. Sci. Res.

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Piper nigrum has extensively explored for its biological properties and its bioactive phyto-compounds. The corrosion prevention of mild steel by Piper nigrum extract (black pepper) using 1.5 M nitric acid medium was examined by the weight-loss method, scanning electron microscope (SEM) examination. The consequences of the study reveal that the dissimilar concentrations of extract prevent mild steel corrosion in acidic medium. The Inhibition efficiency of the extract is found to vary with concentration, temperature, and time of immersion. The inhibition efficiency of the extract was directly proportional to the concentration but inversely proportional to the temperature. Scanning electron microscope experiments exhibit the adsorption of the inhibitory properties of black pepper extract on the surface of the mild steel and show the evidence for the protection of Mild steel by the eco-friendly inhibitor. FTIR values also show evidence for the inhibition of Mild Steel.

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“…This simulation conducts to found the most favored conformation of the studied compounds on the 1 98 [15] Fe[110] surface. [91,92] Figure 13 shows snapshots of the absorption of the most stable configuration of neutral and protonated forms of the NTM molecule on the Fe[110] surface in both gas and aqueous phases. As shown in Figure 13a and 13b, both forms of the NTM molecule are adsorbed in a parallel orientation on the metal surface in the gas phase that can maximize the contact between the inhibitors and metal surface.…”

Section: Monte Carlo Simulationsmentioning

confidence: 99%

Systematic investigation of the adsorption and inhibition properties of a new clickable 1,2,3‐triazole compound for mild steel in 1 M HCl medium

et al. 2021

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The search for eco‐friendly and effective corrosion inhibitors for the acidizing processes is increasingly required. In the present study, a new 1,2,3‐triazole derivative, namely, 4‐(1‐naphthalen‐2‐ylmethyl‐1H‐[1,2,3]triazol‐4‐ylmethyl)‐morpholine (NTM), has been clicked under green click synthesis conditions and fully characterized. The inhibition performance on corroded mild steel (MS) was studied by electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP) and weight loss measurements. The electrochemical results indicate that NTM works as a mixed‐type inhibitor and its adsorption on the MS surface obeys the Langmuir adsorption isotherm. The corrosion process was found to be reduced at 10−3 M concentration with 94 % efficiency. An immersion time of 57.56 min using a concentration of NTM equal to 5.2×10−4 M at 298 K was selected as optimal inhibition process conditions through the Central Composite Design (CCD). These conditions were conducted to the desirability of 1.00 and 88.8 % as the expected inhibition. NTM species was adsorbed on the MS surface by physical and chemical interactions. Quantum chemical calculations performed at the DFT/6‐31G(d,p) and DFTB+ levels were used to examine the adsorption of neutral NTM and its protonated form on the MS surface, including the active centers of both species. The mode of orientations of neutral and protonated NTM on the MS surface and the corresponding adsorption energies in both gas and aqueous phases were explored by molecular simulation dynamics.

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Piperine derivatives as green corrosion inhibitors on iron surface; DFT, Monte Carlo dynamics study and complexation modes

Cited by 86 publications

References 30 publications

Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies

Evaluation of inhibitive corrosion potential of symmetrical hydrazine derivatives containing nitrophenyl moiety in 1M HCl for C38 steel: experimental and theoretical studies

Piper Nigrum Extract as an Environmentally-Safe Inhibitor for the Prevention of Mild Steel in 1.5 M Nitric Acid Medium

Systematic investigation of the adsorption and inhibition properties of a new clickable 1,2,3‐triazole compound for mild steel in 1 M HCl medium

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