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DFT and Electrochemical Study of Novel Green Corrosion Inhibitor (Pyrantrin) for 1100-H14 Aluminum Corrosion Remediation in 1 M H2SO4 Acidic Environment

Year 2024, , 253 - 260, 04.02.2024
https://doi.org/10.18596/jotcsa.1234194

Abstract

The study on Corrosion Inhibition of 1100-H14 Aluminum in H2SO4 Acidic Deploying pyrantrin as a Green Inhibitor was investigated by adopting different experimental methods, including weight loss, electrochemical impedance spectroscopic, potentiodynamic polarization, and computational methods. It was observed that pyrantrin was a good inhibitor for the 1100–H14–type aluminum. Inhibition efficiency was recorded between 42.5 % and 95.2 % for aluminum at 500 ppm and 1500 ppm concentrations. This high inhibition efficiency was attributed to the strong adsorption of the molecules on both metal surfaces. Electrochemical impedance showed higher and increasing charge transfer resistance values and decreasing values for the double-layer capacitance, indicating better inhibition. From quantum calculations, the EHOMO value was higher than that of the ELUMO, while the energy gap was calculated to be 1.9 with a binding energy of 132.9, indicating stronger adsorption and inhibition.

References

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  • 5. Ugi BU. Corrosion Inhibition of Cu-Zn-Fe Alloy in Hydrochloric Acid Medium by Crude Ethanol Extracts from Roots-Leaves Synergy of Solanum melongena. Earthline J Chem Sci [Internet]. 2020 Nov 27;5(1):105–18. Available from: <URL>.
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  • 9. Erteeb MA, Ali-Shattle EE, Khalil SM, Berbash HA, Elshawi ZE. Computational Studies (DFT) and PM3 Theories on Thiophene Oligomers as Corrosion Inhibitors for Iron. Am J Chem [Internet]. 2021;11(1):1–7. Available from: <URL>.
  • 10. Ugi BU, Obeten ME, Bassey VM, Boekom EJ, Omaliko EC, Ugi FB, et al. Quantum and Electrochemical Studies of Corrosion Inhibition Impact on Industrial Structural Steel (E410) by Expired Amiloride Drug in 0.5 M Solutions of HCl, H2SO4 and NaHCO3. Moroccan J Chem [Internet]. 2021 Dec 4;9(4):677–96. Available from: <URL>.
  • 11. Fouda AE-AS, El-Askalany AH, Molouk AFS, Elsheikh NS, Abousalem AS. Experimental and computational chemical studies on the corrosion inhibitive properties of carbonitrile compounds for carbon steel in aqueous solutions. Sci Rep [Internet]. 2021 Nov 4;11(1):21672. Available from: <URL>.
  • 12. Joshi BD, Thakur G, Chaudhary MK. Molecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory. Sci World [Internet]. 2021 Feb 15;14(14):21–30. Available from: <URL>.
  • 13. Liu Q, Song Z, Han H, Donkor S, Jiang L, Wang W, et al. A novel green reinforcement corrosion inhibitor extracted from waste Platanus acerifolia leaves. Constr Build Mater [Internet]. 2020 Nov 10;260:119695. Available from: <URL>.
  • 14. Majd MT, Ramezanzadeh M, Ramezanzadeh B, Bahlakeh G. Production of an environmentally stable anti-corrosion film based on Esfand seed extract molecules-metal cations: Integrated experimental and computer modeling approaches. J Hazard Mater [Internet]. 2020 Jan 15;382:121029. Available from: <URL>.
  • 15. Onyeachu IB, Abdel-Azeim S, Chauhan DS, Quraishi MA. Electrochemical and Computational Insights on the Application of Expired Metformin Drug as a Novel Inhibitor for the Sweet Corrosion of C1018 Steel. ACS Omega [Internet]. 2021 Jan 12;6(1):65–76. Available from: <URL>.
  • 16. Uwah IE, Ugi BU, Okafor PC, Ikeuba AI. Investigation of the corrosion inhibition effects of Bitters on Mild Steel in acidic medium: A case study of Andrographis paniculata and Vernonia amygdalina. In: Proceedings of the 35th Annual International Conference, Workshop and Exhibition of the Chemical Society of Nigeria (CSN). 2012. p. 304–9.
  • 17. Padash R, Sajadi GS, Jafari AH, Jamalizadeh E, Rad AS. Corrosion control of aluminum in the solutions of NaCl, HCl and NaOH using 2,6-dimethylpyridine inhibitor: Experimental and DFT insights. Mater Chem Phys [Internet]. 2020 Apr 1;244:122681. Available from: <URL>.
  • 18. Rbaa M, Ouakki M, Galai M, Berisha A, Lakhrissi B, Jama C, et al. Simple preparation and characterization of novel 8-Hydroxyquinoline derivatives as effective acid corrosion inhibitor for mild steel: Experimental and theoretical studies. Colloids Surfaces A Physicochem Eng Asp [Internet]. 2020 Oct 5;602:125094. Available from: <URL>.
  • 19. Sharma S, Ganjoo R, Kr. Saha S, Kang N, Thakur A, Assad H, et al. Experimental and theoretical analysis of baclofen as a potential corrosion inhibitor for mild steel surface in HCl medium. J Adhes Sci Technol [Internet]. 2022 Oct 2;36(19):2067–92. Available from: <URL>.
  • 20. Ugi BU, Obeten ME, Bassey VM, Hitler L, Adalikwu SA, Omaliko CE, et al. Adsorption and Inhibition Analysis of Aconitine and Tubocurarine Alkaloids as Eco-friendly Inhibitors of Pitting Corrosion in ASTM – A47 Low Carbon Steel in HCl Acid Environment. Indones J Chem [Internet]. 2022 Jan 25;22(1):1–16. Available from: <URL>.
  • 21. Solomon MM, Umoren SA, Quraishi MA, Tripathy DB, Abai EJ. Effect of akyl chain length, flow, and temperature on the corrosion inhibition of carbon steel in a simulated acidizing environment by an imidazoline-based inhibitor. J Pet Sci Eng [Internet]. 2020 Apr 1;187:106801. Available from: <URL>.
  • 22. Su P, Li L, Li W, Huang C, Wang X, Liu H, et al. Expired Drug Theophylline as Potential Corrosion Inhibitor for 7075 Aluminium Alloy in 1M NaOH Solution. Int J Electrochem Sci [Internet]. 2020 Feb 1;15(2):1412–25. Available from: <URL>.
  • 23. Tan J, Guo L, Wu D, Wang S, Yu R, Zhang F, et al. Electrochemical and Computational Studies on the Corrosion Inhibition of Mild Steel by 1-Hexadecyl-3-methylimidazolium Bromide in HCl Medium. Int J Electrochem Sci [Internet]. 2020 Mar 1;15(3):1893–903. Available from: <URL>.
  • 24. Zaher A, Chaouiki A, Salghi R, Boukhraz A, Bourkhiss B, Ouhssine M. Inhibition of Mild Steel Corrosion in 1M Hydrochloric Medium by the Methanolic Extract of Ammi visnaga L. Lam Seeds. Int J Corros [Internet]. 2020 Jan 5;2020:9764206. Available from: <URL>.
Year 2024, , 253 - 260, 04.02.2024
https://doi.org/10.18596/jotcsa.1234194

Abstract

References

  • 1. Agwamba EC, Udoikono AD, Louis H, Udoh EU, Benjamin I, Igbalagh AT, et al. Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment. Chem Phys Impact [Internet]. 2022 Jun 1;4:100076. Available from: <URL>.
  • 2. Ameh PO, Eddy NO. Experimental and Computational Chemistry Studies on the Inhibition Efficiency of Phthalic Acid (PHA) for the Corrosion of Aluminum in Hydrochloric and Tetraoxosulphate (VI) Acids. Prot Met Phys Chem Surfaces [Internet]. 2018 Nov 28;54(6):1169–81. Available from: <URL>.
  • 3. Ammouchi N, Allal H, Belhocine Y, Bettaz S, Zouaoui E. DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum. J Mol Liq [Internet]. 2020 Feb 15;300:112309. Available from: <URL>.
  • 4. Bashir S, Sharma V, Kumar S, Ghelichkhah Z, Obot IB, Kumar A. Inhibition Performances of Nicotinamide Against Aluminum Corrosion in an Acidic Medium. Port Electrochim Acta [Internet]. 2020;38(2):107–23. Available from: <URL>.
  • 5. Ugi BU. Corrosion Inhibition of Cu-Zn-Fe Alloy in Hydrochloric Acid Medium by Crude Ethanol Extracts from Roots-Leaves Synergy of Solanum melongena. Earthline J Chem Sci [Internet]. 2020 Nov 27;5(1):105–18. Available from: <URL>.
  • 6. Buvaneswari M, Santhakumari R, Usha C, Jayasree R, Sagadevan S. Synthesis, growth, structural, spectroscopic, optical, thermal, DFT, HOMO–LUMO, MEP, NBO analysis and thermodynamic properties of vanillin isonicotinic hydrazide single crystal. J Mol Struct [Internet]. 2021 Nov 5;1243:130856. Available from: <URL>.
  • 7. Diki NYS, Coulibaly NH, Kambiré O, Trokourey A. Experimental and Theoretical Investigations on Copper Corrosion Inhibition by Cefixime Drug in 1M HNO3 Solution. J Mater Sci Chem Eng [Internet]. 2021 May 21;9(5):11–28. Available from: <URL>.
  • 8. Ebenso EE, Verma C, Olasunkanmi LO, Akpan ED, Verma DK, Lgaz H, et al. Molecular modelling of compounds used for corrosion inhibition studies: a review. Phys Chem Chem Phys [Internet]. 2021 Sep 22;23(36):19987–20027. Available from: <URL>.
  • 9. Erteeb MA, Ali-Shattle EE, Khalil SM, Berbash HA, Elshawi ZE. Computational Studies (DFT) and PM3 Theories on Thiophene Oligomers as Corrosion Inhibitors for Iron. Am J Chem [Internet]. 2021;11(1):1–7. Available from: <URL>.
  • 10. Ugi BU, Obeten ME, Bassey VM, Boekom EJ, Omaliko EC, Ugi FB, et al. Quantum and Electrochemical Studies of Corrosion Inhibition Impact on Industrial Structural Steel (E410) by Expired Amiloride Drug in 0.5 M Solutions of HCl, H2SO4 and NaHCO3. Moroccan J Chem [Internet]. 2021 Dec 4;9(4):677–96. Available from: <URL>.
  • 11. Fouda AE-AS, El-Askalany AH, Molouk AFS, Elsheikh NS, Abousalem AS. Experimental and computational chemical studies on the corrosion inhibitive properties of carbonitrile compounds for carbon steel in aqueous solutions. Sci Rep [Internet]. 2021 Nov 4;11(1):21672. Available from: <URL>.
  • 12. Joshi BD, Thakur G, Chaudhary MK. Molecular Structure, Homo-Lumo and Vibrational Analysis Of Ergoline By Density Functional Theory. Sci World [Internet]. 2021 Feb 15;14(14):21–30. Available from: <URL>.
  • 13. Liu Q, Song Z, Han H, Donkor S, Jiang L, Wang W, et al. A novel green reinforcement corrosion inhibitor extracted from waste Platanus acerifolia leaves. Constr Build Mater [Internet]. 2020 Nov 10;260:119695. Available from: <URL>.
  • 14. Majd MT, Ramezanzadeh M, Ramezanzadeh B, Bahlakeh G. Production of an environmentally stable anti-corrosion film based on Esfand seed extract molecules-metal cations: Integrated experimental and computer modeling approaches. J Hazard Mater [Internet]. 2020 Jan 15;382:121029. Available from: <URL>.
  • 15. Onyeachu IB, Abdel-Azeim S, Chauhan DS, Quraishi MA. Electrochemical and Computational Insights on the Application of Expired Metformin Drug as a Novel Inhibitor for the Sweet Corrosion of C1018 Steel. ACS Omega [Internet]. 2021 Jan 12;6(1):65–76. Available from: <URL>.
  • 16. Uwah IE, Ugi BU, Okafor PC, Ikeuba AI. Investigation of the corrosion inhibition effects of Bitters on Mild Steel in acidic medium: A case study of Andrographis paniculata and Vernonia amygdalina. In: Proceedings of the 35th Annual International Conference, Workshop and Exhibition of the Chemical Society of Nigeria (CSN). 2012. p. 304–9.
  • 17. Padash R, Sajadi GS, Jafari AH, Jamalizadeh E, Rad AS. Corrosion control of aluminum in the solutions of NaCl, HCl and NaOH using 2,6-dimethylpyridine inhibitor: Experimental and DFT insights. Mater Chem Phys [Internet]. 2020 Apr 1;244:122681. Available from: <URL>.
  • 18. Rbaa M, Ouakki M, Galai M, Berisha A, Lakhrissi B, Jama C, et al. Simple preparation and characterization of novel 8-Hydroxyquinoline derivatives as effective acid corrosion inhibitor for mild steel: Experimental and theoretical studies. Colloids Surfaces A Physicochem Eng Asp [Internet]. 2020 Oct 5;602:125094. Available from: <URL>.
  • 19. Sharma S, Ganjoo R, Kr. Saha S, Kang N, Thakur A, Assad H, et al. Experimental and theoretical analysis of baclofen as a potential corrosion inhibitor for mild steel surface in HCl medium. J Adhes Sci Technol [Internet]. 2022 Oct 2;36(19):2067–92. Available from: <URL>.
  • 20. Ugi BU, Obeten ME, Bassey VM, Hitler L, Adalikwu SA, Omaliko CE, et al. Adsorption and Inhibition Analysis of Aconitine and Tubocurarine Alkaloids as Eco-friendly Inhibitors of Pitting Corrosion in ASTM – A47 Low Carbon Steel in HCl Acid Environment. Indones J Chem [Internet]. 2022 Jan 25;22(1):1–16. Available from: <URL>.
  • 21. Solomon MM, Umoren SA, Quraishi MA, Tripathy DB, Abai EJ. Effect of akyl chain length, flow, and temperature on the corrosion inhibition of carbon steel in a simulated acidizing environment by an imidazoline-based inhibitor. J Pet Sci Eng [Internet]. 2020 Apr 1;187:106801. Available from: <URL>.
  • 22. Su P, Li L, Li W, Huang C, Wang X, Liu H, et al. Expired Drug Theophylline as Potential Corrosion Inhibitor for 7075 Aluminium Alloy in 1M NaOH Solution. Int J Electrochem Sci [Internet]. 2020 Feb 1;15(2):1412–25. Available from: <URL>.
  • 23. Tan J, Guo L, Wu D, Wang S, Yu R, Zhang F, et al. Electrochemical and Computational Studies on the Corrosion Inhibition of Mild Steel by 1-Hexadecyl-3-methylimidazolium Bromide in HCl Medium. Int J Electrochem Sci [Internet]. 2020 Mar 1;15(3):1893–903. Available from: <URL>.
  • 24. Zaher A, Chaouiki A, Salghi R, Boukhraz A, Bourkhiss B, Ouhssine M. Inhibition of Mild Steel Corrosion in 1M Hydrochloric Medium by the Methanolic Extract of Ammi visnaga L. Lam Seeds. Int J Corros [Internet]. 2020 Jan 5;2020:9764206. Available from: <URL>.
There are 24 citations in total.

Details

Primary Language English
Subjects Physical Chemistry, Electrochemistry
Journal Section RESEARCH ARTICLES
Authors

Benedict Ugi 0000-0003-0697-8280

Publication Date February 4, 2024
Submission Date January 14, 2023
Acceptance Date August 31, 2023
Published in Issue Year 2024

Cite

Vancouver Ugi B. DFT and Electrochemical Study of Novel Green Corrosion Inhibitor (Pyrantrin) for 1100-H14 Aluminum Corrosion Remediation in 1 M H2SO4 Acidic Environment. JOTCSA. 2024;11(1):253-60.