Steel corrosion inhibition ability comparison of piperidin-1-ylmethanephosphonic acid and piperidin-1-ylmethanesulfonic acid: A study of quantum chemical calculation
Vol. 132 No. 1C (2023), Original Article
Vol. 132 No. 1C (2023)

Steel corrosion inhibition ability comparison of piperidin-1-ylmethanephosphonic acid and piperidin-1-ylmethanesulfonic acid: A study of quantum chemical calculation

Original Article
https://doi.org/10.26459/hueunijns.v132i1C.7092
Published 2023-09-30
Dinh Quy Huong*
Faculty of Chemistry, University of Education, Hue University, 34 Le Loi St., Hue, Vietnam
PDF (Vietnamese)

Keywords

Corrosion inhibitor
quantum
density functional theory
molecular dynamics simulation
interaction energy Chất ức chế ăn mòn
lượng tử
lý thuyết phiếm hàm mật độ
mô phỏng động lực học phân tử
năng lượng tương tác

How to Cite

1.
Hương Đinh Q. Steel corrosion inhibition ability comparison of piperidin-1-ylmethanephosphonic acid and piperidin-1-ylmethanesulfonic acid: A study of quantum chemical calculation. hueuni-jns [Internet]. 2023Sep.30 [cited 2024Dec.22];132(1C):81-8. Available from: https://jos.hueuni.edu.vn/index.php/hujos-ns/article/view/7092
ACM ACS APA ABNT Chicago Harvard IEEE MLA Turabian Vancouver

Download Citation

Endnote/Zotero/Mendeley (RIS) BibTeX
Crossref
Scopus
Google Scholar
Europe PMC

Abstract

Quantum chemical parameters related to the corrosion inhibition activity of PPA (Piperidin-1-ylmethanephosphonic acid) and PSA (Piperidin-1-ylmethanesulfonic acid) compounds, such as the highest occupied molecular obitan energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap (ΔEL-H), chemical hardness (η), softness (S), and the transferred electrons number between the inhibitor molecule and iron surface (ΔN), have been calculated at the theoretical level B3LYP/6-311++ G(d,p). The results show that PPA can inhibit iron corrosion better than PSA. In addition, molecular dynamics simulation has shown the adsorption configuration of the protonated inhibitor molecules on the Fe(110) surface. The binding energies of pPPA-N and pPSA-N on Fe(110) surface have values of -570.43 and 558.17 kJ/mol, respectively. This confirms the good Fe surface protection ability of PPA compared with PSA in an acidic medium.

https://doi.org/10.26459/hueunijns.v132i1C.7092
PDF (Vietnamese)

References

  1. Al-Amiery AK, Abdul Alobaidy, Abdul Hameed Mohamad, Abu Hoon, Pua. (2014) Novel Corrosion Inhibitor for Mild Steel in HCl. Materials. 7(2):662-72.
  2. Al-Mayout AM, Al-Suhybani AA, Al-Ameery AK. Corrosion inhibition of 304SS in sulfuric acid solutions by 2-methyl benzoazole derivatives. Desalination. 1998;116(1):25-33.
  3. Ramachandran KI, Deepa GKN. Computational Chemistry and Molecular Modeling: Principles and Applications. Berlin: Springer; 2008.
  4. Qiang Y, Zhang S, Xu S, Li W. Experimental and theoretical studies on the corrosion inhibition of copper by two indazole derivatives in 3.0% NaCl solution. Journal of colloid and interface science. 2016;472:52-9.
  5. Mamand DM, Awla AH, Kak Anwer TM, Qadr HM. Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition. Chimica Techno Acta. 2022;9(2).
  6. Wiberg KB. Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. Journal of computational chemistry. 2004;25(11):1342-6.
  7. Thoume A, Elmakssoudi A, Left DB, Benzbiria N, Benhiba F, Dakir M, et al. Amino acid structure analog as a corrosion inhibitor of carbon steel in 0.5 M H2SO4: Electrochemical, synergistic effect and theoretical studies. Chemical Data Collections. 2020;30:100586.
  8. Zhang J, Gong XL, Yu HH, Du M. The inhibition mechanism of imidazoline phosphate inhibitor for Q235 steel in hydrochloric acid medium. Corrosion Science. 2011;53(10):3324-30.
  9. Kaya S, Banerjee P, Saha SK, Tüzün B, Kaya C. Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches. RSC Advances. 2016;6(78):74550-9.
  10. Frisch Æ, Hratchian H.P, Dennington Ii RD, Keith TAMJ, Nielsen AB, Holder AJ, et al. GaussView 5 Reference Gaussian. Wallingford; 2009.
  11. Al-Amiery AA, Al-Majedy YK, Kadhum AA, Mohamad AB. New coumarin derivative as an eco-friendly inhibitor of corrosion of mild steel in Acid medium. Molecules. 2014;20(1):366-83.
  12. Pearson RG. Recent advances in the concept of hard and soft acids and bases. Journal of Chemical Education. 1987;64(7):561.
  13. Janak JF. Proof that ∂E∂ni=εin density-functional theory. Physical Review B. 1978;18(12):7165-8.
  14. Paul PK, Yadav M. Investigation on corrosion inhibition and adsorption mechanism of triazine-thiourea derivatives at mild steel / HCl solution interface: Electrochemical, XPS, DFT and Monte Carlo simulation approach. Journal of Electroanalytical Chemistry. 2020;877:114599.
  15. Cao Z, Tang Y, Cang H, Xu J, Lu G, Jing W. Novel benzimidazole derivatives as corrosion inhibitors of mild steel in the acidic media. Part II: Theoretical studies. Corrosion Science. 2014;83:292-8.
  16. Kokalj A. On the HSAB based estimate of charge transfer between adsorbates and metal surfaces. Chemical Physics. 2012;393(1):1-12.
  17. BIOVIA Materials Studio; 2017.
  18. 1Salarvand Z, Amirnasr M, Talebian M, Raeissi K, Meghdadi S. Enhanced corrosion resistance of mild steel in 1 M HCl solution by trace amount of 2-phenyl-benzothiazole derivatives: Experimental, quantum chemical calculations and molecular dynamics (MD) simulation studies. Corros Sci. 2017;114:133-45.
  19. Chen X, Chen Y, Cui J, Li Y, Liang Y, Cao G. Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor. Computational Materials Science. 2021;188:110229.
  20. Hau NN, Huong DQ. Effect of aromatic rings on mild steel corrosion inhibition ability of nitrogen heteroatom-containing compounds: Experimental and theoretical investigation. Journal of Molecular Structure. 2023;1277:134884.
  21. Dinh QH, Duong T, Pham Cam N. A Study of 1-Benzyl-3-phenyl-2-thiourea as an Effective Steel Corrosion Inhibitor in 1.0 M HCl Solution. Journal of Chemistry. 2021;2021:1-14.
  22. Haris NIN, Sobri S, Yusof YA, Kassim NK. An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals. Metals. 2020;11(1):46.
  23. Sun H. COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds. The Journal of Physical Chemistry B. 1998;102(38):7338-64.
  24. Khalil N. Quantum chemical approach of corrosion inhibition. Electrochim Acta. 2003;48(18):2635-40.
  25. Deng S, Li X, Xie X. Hydroxymethyl urea and 1,3-bis(hydroxymethyl) urea as corrosion inhibitors for steel in HCl solution. Corros Sci. 2014;80:276-89.
  26. Gupta RK, Malviya M, Ansari KR, Lgaz H, Chauhan DS, Quraishi MA. Functionalized graphene oxide as a new generation corrosion inhibitor for industrial pickling process: DFT and experimental approach. Materials Chemistry and Physics. 2019;236:121727.
  27. Xu B, Ji Y, Zhang X, Jin X, Yang W, Chen Y. Experimental and theoretical studies on the corrosion inhibition performance of 4-amino-N,N-di-(2-pyridylmethyl)-aniline on mild steel in hydrochloric acid. The Royal Society of Chemistry. 2015;5(69):56049-59.
  28. laamari MR, Benzakour J, Berrekhis F, Bakasse M, Villemin D. Investigation of the effect of piperidin-1-yl-phosphonic acid on corrosion of iron in sulfuric acid. Arabian Journal of Chemistry. 2016;9:S1218-S24.
Creative Commons License

This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.

Copyright (c) 2023 Array