Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials Preparation
2.2. Corrosion Tests
2.3. Scanning Electron Microscope (SEM) Analysis
2.4. Computational Studies
2.4.1. DFT Investigations
2.4.2. Molecular Dynamics Simulation
3. Results and Discussion
3.1. WL Measurements
3.2. OCP Measurements
3.3. Potentiodynamic Polarization Curves
3.4. EIS Measurements
3.5. Adsorption Study
3.6. SEM Analysis
3.7. Theoretical Studies
3.7.1. DFT Calculations
3.7.2. MD Simulations
3.7.3. MSD Analysis
3.8. Corrosion Inhibition Mechanism of WSEO
4. Conclusions
- WSEO has been found to provide a satisfactory IE% of 86% at 2.00 g/L and 298 K, which suggests that it can be used as a good green corrosion inhibitor for MS in 1 M HCl medium.
- The PDP study demonstrated that the examined inhibitor exerts a mixed inhibition effect and with increasing WSEO concentrations, the icorr values dropped dramatically from 578.0 µA cm−2 in a blank solution to 92.4 µA cm−2 in the presence of 2.00 g/L, indicating significant corrosion inhibition potential.
- Based on the EIS data, Rct values rise with rising WSEO concentration reaching the optimal value of 165.8 Ω cm2 at 2.00 g/L, indicating the adsorption of inhibitor and the development of a protective layer at the MS/solution interface.
- The thermodynamic study revealed that the adsorption of WSEO on the MS surface aligns with the Langmuir isotherm model involving both chemical and physical adsorption.
- DFT calculations provided a detailed explanation of the relationship between the inhibitory efficacy of WSEO and the electronic properties of its main constituents.
- Monte Carlo (MC) simulations indicated that the primary compounds preferentially adsorb onto the Fe (110) surface in a flat, parallel orientation.
- The MSD calculations reveal that the main component of the studied inhibitor creates a barrier film on the MS surface and limits the migration of corrosive species. SEM analysis confirms the existence of an inhibitor protective film on the MS steel surface.
- The computational results also revealed that (E)-Nerolidol may play an important role in the overall inhibitory action of WSEO in 1 M HCl.
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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CWSEO (g/L) | 0.00 | 0.25 | 0.50 | 1.00 | 2.00 | 3.00 |
Wcorr (mg·cm−2h−1) | 0.381 | 0.098 | 0.090 | 0.076 | 0.065 | 0.063 |
IEWL (%) | - | 74.15 | 76.36 | 79.96 | 82.93 | 83.34 |
Surface coverage (θ) | - | 0.7415 | 0.7636 | 0.7996 | 0.8293 | 0.8334 |
CWSEO (g/L) | −Ecorr (mV/SCE) | icorr (µA cm−2) | −βc (mV dec−1) | βa (mV dec−1) | IEPDP (%) | θ |
---|---|---|---|---|---|---|
0.00 | 490 | 578.0 | 147.7 | 74.8 | - | - |
0.25 | 490 | 152.5 | 157.3 | 56.7 | 73.62 | 0.7362 |
0.50 | 490 | 130.6 | 149.8 | 53.6 | 77.40 | 0.7740 |
1.00 | 480 | 101.6 | 144.1 | 53.2 | 82.42 | 0.8242 |
2.00 | 480 | 92.4 | 140.8 | 49.9 | 84.01 | 0.8401 |
3.00 | 480 | 91.8 | 138.9 | 48.6 | 84.11 | 0.8411 |
CWSEO (g/L) | Rct (Ω cm2) | Cdl (µF cm2) | CPE | IEEIS (%) | θ | χ2 (10−3) | |
---|---|---|---|---|---|---|---|
Q (Ω−1Sncm−2) | n | ||||||
0.00 | 21.71 | 73.37 | 314.51 | 0.877 | - | - | 2.25 |
0.25 | 69.1 | 52.52 | 219.23 | 0.865 | 68.58 | 0.6858 | 3.52 |
0.50 | 80.2 | 48.08 | 118.04 | 0.866 | 72.93 | 0.7293 | 5.40 |
1.00 | 134.8 | 42.78 | 96.70 | 0.864 | 83.90 | 0.8390 | 3.25 |
2.00 | 165.8 | 38.42 | 82.21 | 0.836 | 86.91 | 0.8691 | 5.25 |
3.00 | 166.1 | 37.64 | 82.11 | 0.834 | 86.92 | 0.8792 | 5.41 |
EO Inhibitor | Medium and Substrate | Concentration | IE (%) | Ref |
---|---|---|---|---|
Schinus mole | CS in 1 M HCl | 2.00 g/L | 70% | [6] |
Vietnam orange peel | MS in 1 M HCl | 4.00 g/L | about 90% | [7] |
A. pubescens subsp. pubescens | MS in 1 M HCl | 3.00 g/L | 89.88% | [8] |
Myrtle | Copper in 3% NaCl | 10.00 g/L | 91.88% | [27] |
Rosemary | 92.54% | |||
Asteriscus graveolens | MS in 0.5 M H2SO4 | 3.00 g/L | 82.89% | [28] |
Warionia saharea | MS in 0.5 M H2SO4 | 3.00 g/L | 74% | [11] |
Warionia saharea | MS in 1 M HCl | 2.00 g/L | 84%–87% | In this work |
Adsorption | Method | R2 | Kads (L/g) | Isotherm Property | ΔG°ads (KJ·mol−1) |
---|---|---|---|---|---|
Langmuir | WL | 1 | 0.79 | RL = 0.39 | −16.55 |
PDP | 0.9997 | 0.81 | RL = 0.38 | −16.60 | |
EIS | 0.9998 | 0.80 | RL = 0.38 | −16.58 | |
El-Awady | WL | 0.9831 | 459.43 | 1/y = 4.54 | −32.33 |
PDP | 0.9415 | 192.48 | 1/y = 3.65 | −30.18 | |
EIS | 0.9343 | 18.72 | 1/y = 2.00 | −24.40 | |
Freundlich | WL | 0.9831 | 0.79 | z = 0.047 | −16.55 |
PDP | 0.926 | 0.80 | z = 0.056 | −16.58 | |
EIS | 0.9194 | 0.80 | z = 0.104 | −16.58 | |
Temkin | WL | 0.9838 | 250 × 106 | a = −13.66 | −65.08 |
PDP | 0.9303 | 78.6 × 106 | a = −11.28 | −62.22 | |
EIS | 0.9228 | 19.7 × 103 | A = −6.15 | −41.65 |
Molecule | EHOMO (eV) | ELUMO (eV) | ∆Egap (eV) | ∆N | η |
---|---|---|---|---|---|
β-Eudesmol | −6.35 | 0.86 | 7.21 | 0.29 | 3.61 |
(E)-Nerolidol | −6.01 | 0.29 | 6.30 | 0.31 | 3.15 |
Linalool | −6.36 | 0.56 | 6.92 | 0.28 | 3.46 |
Molecule | Eads |
---|---|
β-Eudesmol | −215.18 |
(E)-Nerolidol | −258.15 |
Linalool | −140.60 |
Molecule | Dion (H3O+) (m2 s−1) | Dion (Cl−) (m2 s−1) | FFV (%) |
---|---|---|---|
(E)-Nerolidol | 1.926 × 10−3 | 1.062 × 10−2 | 6.50 |
Linalool | 1.57 × 10−2 | 5.114 × 10−3 | 6.94 |
β-Eudesmol | 2.144 × 10−2 | 3.153 × 10−2 | 13.00 |
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Ansari, A.; Youssefi, Y.; Tanghourte, M.; Ouassou, N.; Asoufar, N.; Znini, M.; Lgaz, H.; Mabrouk, E.H.; Azrour, M.; Lee, H.-S.; et al. Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies. Coatings 2024, 14, 1164. https://doi.org/10.3390/coatings14091164
Ansari A, Youssefi Y, Tanghourte M, Ouassou N, Asoufar N, Znini M, Lgaz H, Mabrouk EH, Azrour M, Lee H-S, et al. Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies. Coatings. 2024; 14(9):1164. https://doi.org/10.3390/coatings14091164
Chicago/Turabian StyleAnsari, Abdeslam, Youssef Youssefi, Mohamed Tanghourte, Nazih Ouassou, Nazih Asoufar, Mohamed Znini, Hassane Lgaz, El Houssine Mabrouk, Mohamed Azrour, Han-Seung Lee, and et al. 2024. "Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies" Coatings 14, no. 9: 1164. https://doi.org/10.3390/coatings14091164