Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors

Authors

  • Avni Berisha University of Prishtina, Prishtina https://orcid.org/0000-0002-3876-1345
  • Rajesh Hadhlar School of Chemical Engineering, Yeungnam University, Gyeongsan 38541, Republic of Korea
  • Omar Dagdag Department of Mechanical Engineering, Gachon University, Seongnam 13120

DOI:

https://doi.org/10.20450/mjcce.2024.2806

Keywords:

SWCNT, grafting, diazonium salts, corrosion inhibition, copper, DFT, MC, MD

Abstract

In order to develop novel unexplored potential corrosion inhibitors, covalently modified single-walled carbon nanotubes (SWCNT) via benzoic (–PhCOOH) and aniline (–PhNH2) groups are being investigated as corrosion inhibitors for the first time. Utilizing a comprehensive approach, this study employed density functional theory (DFT), Monte Carlo (MC), and molecular dynamics simulations (MD) to assess the adsorption behavior of modified nanotubes as corrosion inhibitors on the Cu(111) surface within a simulated aqueous HCl corrosion medium. The results provided molecular information on the adsorption capability, geometry adsorption centers, and adsorption energies (Eads) of carbon nanotubes on the surface of Cu(111). The adsorption energy values unveiled robust interactions between SWCNT–PhCOOH and SWCNT–PhNH2 inhibitors and the Cu(111) surface, suggesting a highly effective corrosion protection mechanism. The calculated Eads values exhibited notable ranges, spanning from –260.82 to –308.18 kcal/mol for SWCNT–PhCOOH and –220.92 to –261.01 kcal/mol for SWCNT–PhNH2 with the maximum probability values, representing the most favorable adsorption scenarios, determined to be –292.96 and –229.39 kcal/mol, respectively. A key insight from Monte Carlo simulations underscored the inherent spontaneity of the adsorption process, corroborated by the consistently negative Eads values. These findings collectively underscore the substantial affinity of the inhibitors to the copper surface, contributing to a deeper comprehension of their corrosion inhibition capabilities.

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(73) Dagdag, O.; Hsissou, R.; Berisha, A.; Erramli, H.; Hamed, O.; Jodeh, S.; El Harfi, A., Polymeric-Based Epoxy Cured with a Polyaminoamide as an Anticorrosive Coating for Aluminum 2024-T3 Surface: Experimental Studies Supported by Computational Modeling. J. Bio- Tribo-Corrosion 2019, 5 (3), 1–13. https://doi.org/10.1007/s40735-019-0251-7

(74) Hsissou, R.; Benzidia, B.; Rehioui, M.; Berradi, M.; Berisha, A.; Assouag, M.; Hajjaji, N.; Elharfi, A., Anticorrosive Property of Hexafunctional Epoxy Polymer HGTMDAE for E24 Carbon Steel Corrosion in 1.0 M HCl: Gravimetric, Electrochemical, Surface Morphology and Molecular Dynamic Simulations. Polym. Bull. 2020, 77 (7), 3577–3601.

https://doi.org/10.1007/s00289-019-02934-5

(75) Mehmeti, V. V.; Berisha, A. R., Corrosion Study of Mild Steel in Aqueous Sulfuric Acid Solution Using 4-Methyl-4H-1,2,4-Triazole-3-Thiol and 2-Mercaptonicotinic Acid-an Experimental and Theoretical Study. Front. Chem. 2017, 61.

https://doi.org/10.3389/fchem.2017.00061

(76) Jessima, S. J. H. M.; Berisha, A.; Srikandan, S. S.; Subhashini, S., Preparation, Characterization, and Evaluation of Corrosion Inhibition Efficiency of Sodium Lauryl Sulfate Modified Chitosan for Mild Steel in the Acid Pickling Process. J. Mol. Liq. 2020, 320.

https://doi.org/10.1016/j.molliq.2020.114382

(77) Dagdag, O.; Hsissou, R.; El Harfi, A.; Safi, Z.; Berisha, A.; Verma, C.; Ebenso, E. E.; Quraishi, M. A.; Wazzan, N.; Jodeh, S.; El Gouri, M., Epoxy Resins and Their Zinc Composites as Novel Anti-Corrosive Materials for Copper in 3% Sodium Chloride Solution: Experimental and Computational Studies. J. Mol. Liq. 2020, 315, 113757. https://doi.org/10.1016/j.molliq.2020.113757

(78) Hsissou, R.; Abbout, S.; Berisha, A.; Berradi, M.; Assouag, M.; Hajjaji, N.; Elharfi, A., Experimental, DFT and Molecular Dynamics Simulation on the Inhibition Performance of the DGDCBA Epoxy Polymer against the Corrosion of the E24 Carbon Steel in 1.0 M HCl Solution. J. Mol. Struct. 2019, 1182, 340–351. https://doi.org/10.1016/j.molstruc.2018.12.030

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2024-04-18 — Updated on 2024-05-19

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How to Cite

Berisha, A., Hadhlar, R., & Dagdag, O. (2024). Ab initio exploration of modified carbon nanotubes as potential corrosion inhibitors. Macedonian Journal of Chemistry and Chemical Engineering, 43(1), 115–126. https://doi.org/10.20450/mjcce.2024.2806 (Original work published April 18, 2024)

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Theoretical Chemistry