DFT and molecular dynamic simulation study on the corrosion inhibition of Aluminum by some flavonoids of Guiera Senegalensis leaves

  • Ayuba Abdullahi Department of Pure and Industrial Chemistry, Faculty of Physical Sciences, Bayero University, Kano, Nigeria.
  • Abubakar Muhammad Department of Science and Technology Education, Faculty of Education, Bayero University, Kano, Nigeria.
Keywords: corrosion, aluminium, Guira senegalensis, flavonoids, DFT


Quantum chemical calculations and molecular dynamics simulations were performed to investigate the effect of four flavonoids compounds (Kaempferol, Quercetin, Myricetin and Rhamnetin) from Guiera Senegalensis leaves on corrosion inhibition of aluminium metal in vapour phase. Quantum chemical parameters including EHOMO, ELUMO, energy gap (ΔE), electronegativity (χ), global hardness (η), global softness (σ) and fraction of electrons transferred (ΔN) from the flavonoid molecule to the aluminium surface were calculated and the results indicate that the larger the molecular size the better the inhibition efficiency. Local reactive sites through Fukui indices were also calculated to explain the effect of electronic and structural features of the flavonoid compounds present in the leaves extract of Guiera senegalensis (GS). The results showed that the point of interaction of inhibitor molecule with the Al(1 1 0) surface were through hydroxyl and carbonyl functional groups of the studied compounds. Molecular dynamic simulations revealed that the adsorption behaviour of each flavonoid molecule on Al(1 1 0) surface through quench dynamics were found to obey the mechanism of physical adsorption and the more negative is the adsorption energy between the inhibitor-metal surface the better inhibition performance of the molecule on Al(1 1 0) surface.


Cite as:

Ayuba A M,  Abubakar M. DFT and molecular dynamic simulation study on the corrosion inhibition of Aluminum by some flavonoids of Guiera Senegalensis leaves. Alg. J. Eng. Tech. 2021, 4:66-73.  http://dx.doi.org/10.5281/zenodo.4636546


  1. Sethi T, Chaturvedi A, Upadhyaya RK, Mathur SP. Synergistic inhibition between Schiff’s bases and sulfate ion on corrosion of aluminium in sulfuric acid. Protection of Metals and Physical Chemistry of Surfaces. 2009;45(4):466-71.
  2. Rani BE, Basu BB. Green inhibitors for corrosion protection of metals and alloys: an overview. International Journal of corrosion. 2012. https://doi.org/10.1155/2012/908290
  3. El-Haddad MN. Chitosan as a green inhibitor for copper corrosion in acidic medium. International Journal of Biological Macromolecules, 2013,55: 142-149.
  4. Ladha DG, Wadhwani PM, Lone MY, Jha PC, Shah NK. Evaluation of Fennel Seed Extract as a Green Corrosion Inhibitor for Pure Aluminum in Hydrochloric Acid: An Experimental and Computational Approach. Bioanal. Electrochem. 2015;7:59-74.
  5. Ayuba AM, Uzairu A., Abba H, Shallangwa GA. Hydroxycarboxylic acids as corrosion inhibitors on aluminium metal: a computational study. Journal of Materials and Environmental Sciences, 2018a; 9;11: 3026-3034.
  6. Abd El Rehim SS, Hassan HH, & Amin, MA. The corrosion inhibition study of sodium dodecyl benzene sulphonate to aluminium and its alloys in 1.0 M HCl solution. Materials Chemistry and Physics, 2002; 78: 337-348.
  7. Bensajjay F, Alehyen S, El Achouri M, & Kertit S. Corrosion inhibition of steel by 1‐phenyl 5‐mercapto 1, 2, 3, 4‐tetrazole in acidic environments (0.5 M H2SO4 and 0.3 M H3PO4). Anti-Corrosion Methods and Materials. 2003;.50; 6: 402-409.
  8. Oguzie EE. Corrosion inhibition of aluminium in acidic and alkaline media by Sansevieria trifasciata extract. Corrosion Science, 2007;49;3: 1527-1539.
  9. Rodríguez-Valdez LM, Martínez-Villafañe A, & Glossman-Mitnik D. CHIH-DFT theoretical study of isomeric thiatriazoles and their potential activity as corrosion inhibitors. Journal of Molecular Structure: THEOCHEM, 2005; 716(1-3), 61-65.
  10. Ebenso EE, Isabirye DA, & Eddy NO. Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium. International Journal of Molecular Sciences, 2010;11, 2473-2498.
  11. Gece G. The use of quantum chemical methods in corrosion inhibitor studies. Corrosion Science, 2008; 50: 2989-2992.
  12. Khaled K, & Al-Qahtani M. The inhibitive effect of some tetrazole derivatives towards Al corrosion in acid solution: chemical, electrochemical and theoretical studies. Materials Chemistry and Physics, 2009; 113;1; 150-158.
  13. Eddy NO, Ibok UJ, Ebenso EE, El Nemr A, & El Sayed H. Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics. Journal of molecular modeling, 2009; 15;9: 1085-1092.
  14. Obot I, Obi-Egbedi N, Ebenso E, Afolabi A, & Oguzie E. Experimental, quantum chemical calculations, and molecular dynamic simulations insight into the corrosion inhibition properties of 2-(6-methylpyridin-2-yl) oxazolo [5, 4-f][1, 10] phenanthroline on mild steel. Research on chemical intermediates, 2013; 9;5: 1927-1948.
  15. Obi-Egbedi NO. and Ojo ND. Computational studies of the corrosion inhibition potentials of some derivatives of 1H-Imidazo [4, 5-F] [1, 10] phenanthroline, Journal of Science Research, 2015; 14: 50-56.
  16. El-Maksoud SA. Studies on the effect of pyranocoumarin derivatives on the corrosion of iron in 0.5 M HCl. Corrosion Science, 2002; 44;4: 803-813.
  17. Kumar A., Shukla R., & Venkatachalam A. Studies of corrosion and electrochemical behavior of some metals and brass alloy under different media. Rasayan J. Chem, 2013; 6;1: 12-14.
  18. Eddy NO, Ameh PO, & Essien NB. Experimental and computational chemistry studies on the inhibition of aluminium and mild steel in 0.1 M HCl by 3-nitrobenzoic acid. Journal of Taibah University for Science, 2018; 12; 5; 545-556.
  19. Salman TA, Al-Azawi KF, Mohammed IM, Al-Baghdadi SB, Al-Amiery AA, Gaaz TS, Kadhum AA. Results in Physics, 2018; 10:291-296.
  20. Sundari C, Setiadji S, Ramdhani MA, Ivansyah A, & Widhiasari N. Additional Halogen Group (F, Cl, and Br) to 2-Phenyl-imidazole [1, 2α] pyridine on Corrosion Inhibition Properties: A Computational Study. Sci. Eng, 2018; 288, 012033.
  21. Ayuba AM, Uzairu A, Abba H, & Shallangwa GA. Theoretical study of aspartic and glutamic acids as corrosion inhibitors on aluminium metal surface. Moroccan Journal of Chemistry, 2018b; 6; 1: 2160-2172.
  22. Lgaz H, Salghi R, Chaouiki A, Jodeh S, Bhat KS. Pyrazoline derivatives as possible corrosion inhibitors for mild steel in acidic media: A combined experimental and theoretical approach. Cogent Engineering. 2018 Jan 1;5(1):1441585.
  23. Zhao H, Zhang X, Ji L, Hu H, Li Q. Quantitative structure-activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design. Corrosion Science, 2014; 83:261-271.
  24. Mishra A, Verma C, Srivastava V, Lgaz H, Quraishi MA, Ebenso EE, Chung M. Chemical, electrochemical and computational studies of newly synthesized novel and environmental friendly heterocyclic compounds as corrosion inhibitors for mild steel in acidic medium. Journal of Bio- and Tribo-Corrosion, 2018; 4:32.
  25. Delley B. An all‐electron numerical method for solving the local density functional for polyatomic molecules. The Journal of Chemical Physics, 1990; 92;1: 508-517.
  26. Delley B. From molecules to solids with the DMol 3 approach. The Journal of Chemical Physics, 2000; 113;18: 7756-7764.
  27. Khaled K. Corrosion control of copper in nitric acid solutions using some amino acids–a combined experimental and theoretical study. Corrosion Science, 2010; 52;10: 3225-3234.
  28. Xia S, Qiu M, Yu L, Liu F, & Zhao H. Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance. Corrosion Science, 2008; 50;7: 2021-2029.
  29. Yurt A, Ulutas S, & Dal H. Electrochemical and theoretical investigation on the corrosion of aluminium in acidic solution containing some Schiff bases. Applied Surface Science, 2006; 253; 2: 919-925.
  30. Obot IB, Ebenso EE, & Kabanda MM. Metronidazole as environmentally safe corrosion inhibitor for mild steel in 0.5 M HCl: experimental and theoretical investigation. Journal of Environmental Chemical Engineering, 2013; 1; 3: 431-439.
  31. Khaled K, & Amin MA. Computational and electrochemical investigation for corrosion inhibition of nickel in molar nitric acid by piperidines. Journal of Applied Electrochemistry, 2008; 38; 11: 1609-1621.
  32. John S, & Joseph A. Quantum chemical and electrochemical studies on the corrosion inhibition of aluminium in 1N HNO3 using 1, 2, 4‐ Materials and Corrosion, 2013; 64;7: 625-632.
  33. Awe FE, Idris SO, Abdulwahab M, & Oguzie EE. Theoretical and experimental inhibitive properties of mild steel in HCl by ethanolic extract of Boscia senegalensis. Cogent Chemistry. 2015. http://dx.doi.org/10.1080/23312009.2015.1112676
  34. Li X, Deng S, & Xie X. Experimental and theoretical study on corrosion inhibition of o-phenanthroline for in HCl solution. Journal of the Taiwan Institute of Chemical Engineers, 2014; 45;4: 1865-1875.
  35. Silva O, Serrano R, Gomes ET. Botanical characterization of Guiera senegalensis Microscopy and Microanalysis, 2008; 14;5: 398-404.


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Abdullahi A, Muhammad A. DFT and molecular dynamic simulation study on the corrosion inhibition of Aluminum by some flavonoids of Guiera Senegalensis leaves. Alger. J. Eng. Technol. [Internet]. 2021Mar.25 [cited 2021Sep.27];40:66-3. Available from: https://jetjournal.org/index.php/ajet/article/view/81