Journal of Advanced Materials in Engineering

Journal of Advanced Materials in Engineering

Investigating the Adsorption Mechanism of Paracetamol as a Corrosion Inhibitor on the Iron (110) Plane Using First-Principles Calculations

Document Type : Original Article

Authors
Hoda Hamidi 1
Fazel Shojaei 2
Mahdi Pourfath 3
Mojtaba Esmaeilzadeh 4
Mehdi Vaez-Zadeh 1
1 Department of Physics, K. N. Toosi University of Technology, Tehran, Iran
2 Department of Chemistry, Faculty of Nano and Bioscience and Technology, Persian Gulf University, Bushehr, Iran
3 1- School of Electrical and Computer Engineering, University of Tehran, Tehran 14395-515, Iran 2- Institute for Microelectronics, Technische Universit at Wien, Gußhausstr.27–29/E360, A-1040 Wien, Austria
4 Department of Mechanical Engineering, Persian Gulf University, Bushehr 75169-13817, Iran
10.47176/jame.44.2.1095
Abstract
Introduction and Objectives: Acidic solutions are widely used for acid pickling, removing impurities and contaminants from the surfaces of metal objects in various industries. This process, however, reduces the corrosion resistance of metal. The objective of this study is to assess the application of certain cost-effective pharmaceuticals as eco-friendly corrosion inhibitors to mitigate metal corrosion in acidic environments.
Materials and Methods: The adsorption quality and the potential for forming a stable protective layer of paracetamol on the (110) plane of iron have been investigated and analyzed using first-principles calculations based on density functional theory.
Results: Given the presence of a benzene ring and hydroxyl and amide functional groups in paracetamol's structure, numerous structural arrangements were created and optimized. Among these, the arrangement where the paracetamol molecule was adsorbed onto the (110) plane via the benzene ring proved to be the most stable, with an adsorption energy of -242 kJ/mol. The sign and magnitude of the calculated adsorption energy suggest that paracetamol is a suitable corrosion inhibitor for iron surface. The projected density of states, charge density difference, Bader charge analysis, and electron localization function for the optimal adsorption state were calculated to evaluate the molecule-surface interaction. 
Conclusion: These analyses revealed that the hybridization of the d orbitals of the metal atoms and the π orbitals of the benzene ring, forming a back-donation π bond, played a major role in the adsorption of the paracetamol molecule on the iron surface.
Keywords
Electrochemical corrosion
Green corrosion inhibitors
Fe surface
Paracetamol
Density functional theory
Subjects
  1. Hany RA, Rizk S. Corrosion and degradation of metals and alloys in dentistry. Biomater J. 2022;1(7): 16-26. https://doi.org/10.5281/znodo.5829408
  2. Verma C, Ebenso EE, Quraishi MA. Molecular structural aspects of organic corrosion inhibitors: Influence of–CN and–NO2 substituents on designing of potential corrosion inhibitors for aqueous media. J Mol Liq. 2020;316: 113874. https://doi.org/10.1016/j.molliq.2020.113874
  3. de Souza Morais WR, da Silva JS, Queiroz NM, de Paiva e Silva Zanta CL, Ribeiro AS, Tonholo J. Green corrosion inhibitors based on plant extracts for metals and alloys in corrosive environment: a technological and scientific prospection. Appl Sci. 2023;13(13):7482. https://doi.org/10.3390/app13137482
  4. Khan MA, Irfan OM, Djavanroodi F, Asad M. Development of sustainable inhibitors for corrosion control. Sustainability. 2022;14(15):9502. https://doi.org/10.3390/su14159502
  5. Verma C, Ebenso EE, Quraishi MA, Hussain CM. Recent developments in sustainable corrosion inhibitors: design, performance and industrial scale applications. Mater Adv. 2021;2(12):3806–50. http://dx.doi.org/10.1039/d0ma00681e
  6. Chigondo M, Chigondo F. Recent natural corrosion inhibitors for mild steel: An overview. J Chem. 2016; 2016:1–7. http://dx.doi.org/10.1155/2016/6208937
  7. Raja PB, Ismail M, Ghoreishiamiri S, Mirza J, Ismail MC, Kakooei S, et al. Reviews on corrosion inhibitors: A short view. Chem Eng Commun. 2016; 203(9):1145–56. http://dx.doi.org/10.1080/00986445.2016.1172485
  8. Hossain N, Asaduzzaman Chowdhury M, Kchaou M. An overview of green corrosion inhibitors for sustainable and environment friendly industrial J Adhes Sci Technol. 2021;35(7):673–90. http://dx.doi.org/10.1080/01694243.2020.1816793
  9. Roy P, Karfa P, Adhikari U, Sukul D. Corrosion inhibition of mild steel in acidic medium by polyacrylamide grafted Guar gum with various grafting percentage: Effect of intramolecular synergism. Corros Sci. 2014;88:246–53. http://dx.doi.org/10.1016/j.corsci.2014.07.039
  10. Baari MJ, Sabandar CW. A review on expired drug-based corrosion inhibitors: Chemical composition, structural effects, inhibition mechanism, current challenges, and future prospects. Indones J Chem. 2021;21(5):1316. http://dx.doi.org/10.22146/ijc.64048
  11. Vaszilcsin N, Kellenberger A, Dan ML, Duca DA, Ordodi VL. Efficiency of expired drugs used as corrosion inhibitors: A review. Materials (Basel). 2023;16(16). http://dx.doi.org/10.3390/ma16165555
  12. Popoola LT. Organic green corrosion inhibitors (OGCIs): a critical review. Corros Rev. 2019;37(2): 71–102. http://dx.doi.org/10.1515/corrrev-2018-0058
  13. Verma C, Olasunkanmi LO, Ebenso EE, Quraishi MA. Substituents effect on corrosion inhibition performance of organic compounds in aggressive ionic solutions: A review. J Mol Liq. 2018;251:100–18. http://dx.doi.org/10.1016/j.molliq.2017.12.055
  14. Salleh SZ, Yusoff AH, Zakaria SK, Taib MAA, Abu Seman A, Masri MN, et al. Plant extracts as green corrosion inhibitor for ferrous metal alloys: A review. J Clean Prod. 2021;304(127030):127030. http://dx.doi.org/10.1016/j.jclepro.2021.127030
  15. Srivastava M, Tiwari P, Srivastava SK, Prakash R, Ji G. Electrochemical investigation of Irbesartan drug molecules as an inhibitor of mild steel corrosion in 1 M HCl and 0.5 M H 2 SO 4 solutions. J Mol Liq. 2017; 236: 184–97. http://dx.doi.org/10.1016/j.molliq.2017.04.017
  16. El-Haddad MN, Fouda AS, Hassan AF. Data from Chemical, electrochemical and quantum chemical studies for interaction between Cephapirin drug as an eco-friendly corrosion inhibitor and carbon steel surface in acidic medium. Chem Data Coll. 2019;22(100251): 100251. http://dx.doi.org/10.1016/j.cdc.2019.100251
  17. Abdallah M, Gad EAM, Sobhi M, Al-Fahemi JH, Alfakeer MM. Performance of tramadol drug as a safe inhibitor for aluminum corrosion in 1.0 M HCl solution and understanding mechanism of inhibition using DFT. Egypt J Pet. 2019;28(2):173–81. http://dx.doi.org/10.1016/j.ejpe.2019.02.003
  18. Ayoola AA, Fayomi OSI, Ogunkanmbi SO. Data on inhibitive performance of chloraphenicol drug on A315 mild steel in acidic medium. Data Brief. 2018; 19: 804–9. http://dx.doi.org/10.1016/j.dib.2018.05.108
  19. Adejoro IA, Ojo FK, Obafemi SK. Corrosion inhibition potentials of ampicillin for mild steel in hydrochloric acid solution. J Taibah Univ SCI. 2015; 9(2):196–202. http://dx.doi.org/10.1016/j.jtusci.2014.10.002
  20. Kumar D, Jain N, Jain V, Rai B. Amino acids as copper corrosion inhibitors: A density functional theory approach. Appl Surf Sci. 2020;514(145905): 145905. http://dx.doi.org/10.1016/j.apsusc.2020.145905
  21. Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B Condens Matter. 1993;47(1): 558–61. http://dx.doi.org/10.1103/physrevb.47.558
  22. Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett. 1996; 77 (18): 3865–8. http://dx.doi.org/10.1103/PhysRevLett.77.3865
  23. Wang Y, Perdew JP. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys Rev B Condens Matter. 1991;44(24):13298–307. http://dx.doi.org/10.1103/physrevb.44.13298
  24. Hensley AJR, Zhang R, Wang Y, McEwen J-S. Tailoring the adsorption of benzene on PdFe surfaces: A density functional theory study. J Phys Chem C Nanomater Interfaces. 2013;117(46):24317–28. http://dx.doi.org/10.1021/jp406425q
  25. King DJM, Middleburgh SC, Burr PA, Whiting TM, Fossati PC, Wenman MR. Density functional theory study of the magnetic moment of solute Mn in bcc Fe. Phys Rev B. 2018;98(2). http://dx.doi.org/10.1103/physrevb.98.024418
  26. Grimme S, Antony J, Ehrlich S, Krieg H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys. 2010;132(15): 154104. http://dx.doi.org/10.1063/1.3382344
  27. Nilsson A, Pettersson LGM. Adsorbate electronic structure and bonding on metal surfaces. In: Chemical Bonding at Surfaces and Interfaces. Elsevier; 2008. p. 57–142. https://doi.org/10.1016/B978-044452837-7.50003-4
  28. Radilla J, Negrón-Silva GE, Palomar-Pardavé M, Romero-Romo M, Galván M. DFT study of the adsorption of the corrosion inhibitor 2-mercaptoimidazole onto Fe(100) surface. Electrochim Acta. 2013;112:577–86. http://dx.doi.org/10.1016/j.electacta.2013.08.151
  29. Bader RFW. A quantum theory of molecular structure and its applications. Chem Rev. 1991;91 (5):893–928. http://dx.doi.org/10.1021/cr00005a013
  30. Alikhani ME, Fuster F, Silvi B. What can tell the topological analysis of ELF on hydrogen bonding? Struct Chem. 2005;16(3):203–10. http://dx.doi.org/10.1007/s11224-005-4451-z
  31. Poater J, Duran M, Solà M, Silvi B. Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches. Chem Rev. 2005;105(10):3911–47. http://dx.doi.org/10.1021/cr030085x
  32. Yu NT, Benko B, Kerr EA, Gersonde K. Iron-carbon bond lengths in carbonmonoxy and cyanomet complexes of the monomeric hemoglobin III from Chironomus thummi thummi: a critical comparison between resonance Raman and x-ray diffraction studies. Proc Natl Acad Sci U S A. 1984;81(16): 5106–10. http://dx.doi.org/10.1073/pnas.81.16.5106

 

 

Journal of Advanced Materials in Engineering
Volume 44, Issue 2
2025
Pages 93-103

تحت نظارت وف ایرانی