Pyridinium salts as corrosion inhibitors for mild steel in acidic solution: Theoretical and experimental approaches

Authors

DOI:

https://doi.org/10.62638/ZasMat1633

Abstract

New pyridinium salts, namely: 1-benzyl-4-(2-(4-nitrobenzylidene)hydrazineyl)pyridin-1-ium bromide, R1; 1-butyl-4-(2-(4-nitrobenzylidene)hydrazineyl)pyridin-1-ium bromide, R2; 4-(2-(4 nitrobenzylidene)hydrazineyl)-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide, R3 were successfully prepared as organic corrosion inhibitors for mild steel. The weight loss method was used to evaluate these salts in 1M H2SO4 which was carried out for 24 hours at room temperature. Across a variety of prepared salt concentrations, the inhibitory efficiency results for all these salts (R1-R3) as inhibitors were high. The rate of corrosion decreased with increasing inhibitor concentration, while the degree of surface coverage and inhibition efficiency increased. The physisorption process for these prepared compounds (R1, R2, and R3) was predictedby the calculated data of adsorption results. For the seorganic inhibitor salts, semi-empirical molecular orbitals level, and the molecular mechanics approach was run to exam the correlation between experimental and theoretical data. In addition, the nature of the interaction between the organic inhibitor molecular salt and the iron metal surface was obtained by performing theoretical simulations. 

Keywords:

Pyridinium salts, physisorption, molecular simulation, corrosion inhibitors
Supporting Agencies
Alnahrain university

References

C. Liu, X. Li (2025) Steel Corrosion and Metallurgical Factors: Laws and Mechanisms, WILEY VCH, Germany.

R. Kareem, M. S. Shihab (2021) Study New Pyridine Derivatives as Corrosion Inhibitors for Mild Steel in an Acidic Media, Al-Nahrain J. Sci., 24(3), 1-8, https://anjs.edu.iq/index.php/anjs/article/view/2393/1869.

H. H. Al-Doori, M. S. Shihab (2018)Study of Some [N-Substituted] P-Aminoazobenzene as Corrosion Inhibitors for Mild-Steel in 1M H2SO4,Al-Nahrain J. Sci., 17(3), 59-68, https://anjs.edu.iq/index.php/anjs/article/view/405.

Z. T. Khudhair, M. S. Shihab (2018) Preparation and Investigation of Some New Pyrazole Derivatives As Corrosion Inhibitors for Mild Steel in Acidic Media, Nahrain J. Sci., 19(2), 33-42, https://anjs.edu.iq/index.php/anjs/article/view/225.

A. Abdulraheem, M. S. Shihab (2022) Synthesis and Study Behavior of Some New Pyridinium Salts as Corrosion Inhibitors for Mild Steel in 1M H2SO4, Nahrain J. Sci., 25(4), 21-31, https://anjs.edu.iq/index.php/anjs/article/view/2512/1936

K. M. Shwetha, B.M. Praveen, B. K. Devendra (2024) A review on corrosion inhibitors: Types, mechanisms, electrochemical analysis, corrosion rate and efficiency of corrosion inhibitors on mild steel in an acidic environment, results in Surfaces and Interfaces, 16, 100258, https://doi.org/10.1016/j.rsurfi.2024.100258.

M. A.Bedair, H. M.Elaryian, E. S.Gad, M.Alshareef, A. H.Bedair, R. M.Aboushahba, A. E. S.Fouda (2022) Insights into the adsorption and corrosion inhibition properties of newly synthesized diazinyl derivatives for mild steel in hydrochloric acid: synthesis, electrochemical, SRB biological resistivity and quantum chemical calculations. RSC Adv., 13(1), 478-498, https://doi.org/10.1039/d2ra06574f. PMID: 36605641; PMCID: PMC9772863.

G. P. V. Dalmora, E. P. B. Filho, A. A. M. Conterato, W. S. Roso, C. E. Pereira, A. Dettmer (2025) Methods of corrosion prevention for steel in marine environments: A review, Results in Surfaces and Interfaces, 18100430, https://doi.org/10.1016/j.rsurfi.2025.100430.

N. Bogatu, D.L. Buruiana,A. C. Muresan, V. Ghisman, A. Lupu,L. Mardare, E. E.Herbei, A. Basliu, V. Ceoromila, S. Florescu (2025) Assessment of the Effectiveness of Protective Coatings in Preventing Steel Corrosion in the Marine Environment, Polymers, 17, 378, https://doi.org/10.3390/polym17030378.

M. Said-Ahmed,M. Lebrini (2025) Alkaloid Extract from Chimarrhis cymosa as a Corrosion Inhibitor for C38 Steel in 1M Hydrochloric Acid: Electrochemical and XPS Studies, Metals, 15, 523, https://doi.org/10.3390/met15050523.

A. I. Ikeuba, B. I. Ita, C. P. Okonkwo, P. E. Ekuri, H. O. Edet, J. Amajama, P. C. Iwuji (2024) Review of computational methods used in the evaluation corrosion inhibition of metallic materials, Discov.Chem. Eng., 4, 28, https://doi.org/10.1007/s43938-024-00065-6.

S. Malinowski (2022) Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases, Materials, 15, 6725, https://doi.org/10.3390/ma15196725.

M. Ahmed, M. S. Shihab(2023) Pyridinium Bromide Derivatives as Corrosion Inhibitors For Mild Steel in 1M H2SO4, Egyptian Journal of Chemistry, 66(2), 63-72, https://doi.org/10.21608/ejchem.2022.126742.5625.

ASTM NACE/ASTM G31‐12A (2012), Standard Guide for Laboratory Immersion Corrosion Testing of Metals, Annual Book of ASTM Standards, vol. 03.02, 8. West Conshohocken, PA: ASTM International.

M. Boudalia, R. M. Fernández-Domene, L. Guo, S. Echihi, M. E. Belghiti,A. Zarrouk, A. Bellaouchou, A. Guenbour, J. García-Antón (2023) Experimental and Theoretical Tests on the Corrosion Protection of Mild Steel in Hydrochloric Acid Environment by the Use of Pyrazole Derivative. Materials, 16, 678, https://doi.org/10.3390/ma16020678.

A. Ansari, Y. Youssefi, M. Tanghourte, N. Ouassou, N. Asoufar, M. Znini,H. Lgaz, E. H. Mabrouk, M. Azrour, H. S. Lee (2024) Assessment of Warionia saharea Essential Oil as a Green Corrosion Inhibitor for Mild Steel in HCl: Experimental and Computational Studies, Coatings, 14, 1164, https://doi.org/10.3390/coatings14091164.

A. A. Al-Amiery, A. B. Mohamad, A. A. H. Kadhum, Lina M. Shaker, N. R. W. Isahak, M. S. Takriff (2022) Experimental and theoretical study on the corrosion inhibition of mild steel by nonanedioic acid derivative in hydrochloric acid solution, Sci Rep 12, 4705, https://doi.org/10.1038/s41598-022-08146-8.

M. Ouakki, K. Alaoui, R. Lachhab, M. Rbaa, M. Cherkaoui, M. Ebn Touhami, Y. El Kacimi (2025) Experimental Design Modelization and Optimization of Pickling Process Parameters for Corrosion Inhibition in Steel Construction, Processes, 13, 796, https://doi.org/10.3390/pr13030796.

M. Steinmetz, M.; D. Sémeril (2025) Molecular Modeling Is Key to Understanding Supramolecular Resorcinarenyl Capsules, Inclusion Complex Formation and Organic Reactions in Nanoconfined Space, Molecules, 30, 2549, https://doi.org/10.3390/molecules30122549.

T. K. Chaitra, K. N. Mohana, H. C. Tandon (2018). Evaluation of newly synthesized hydrazones as mild steel corrosion inhibitors by adsorption, electrochemical, quantum chemical and morphological studies, Arab Journal of Basic and Applied Sciences, 25(2), 45–55, https://doi.org/10.1080/25765299.2018.1449347.

N. Wazzan, F. Mahgoub (2014) DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives, Open Journal of Physical Chemistry, 4(1), 6-14. https://doi.org/10.4236/ojpc.2014.41002.

A.E. A.S. Fouda, A.H.El-Askalany, A.F.S. Molouk, N. S. Elsheikh, A. S. Abousalem (2021) Experimental and computational chemical studies on the corrosion inhibitive properties of carbonitrile compounds for carbon steel in aqueous solutions, Sci Rep, 11, 21672, https://doi.org/10.1038/s41598-021-00701-z.

F. Iorhuna, A. M. Ayuba, T. A. Nyijime(2024) A Comparative Study of Corrosion Inhibition Properties of Amoxicillin on Al (110), Fe (111) and Cu (110) Surfaces Using Computational Method, Journal of Engineering in Industrial Research, 5(1), 27-41, https://doi.org/10.48309/jeires.2024.5.3.

N. Islam, D. C. Ghosh (2012) On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness, Int. J. Mol. Sci., 13, 2160-2175, https://doi.org/10.3390/ijms13022160.

J. C. Tai, J. H. Lii, N. L. Allinger (1989)A molecular mechanics (MM2) study of Furan, Thiophene, and related compounds." Journal of Computational Chemistry, 10(5): 635-647. http://hdl.handle.net/2027.42/38279.

H. Balasooriya, C. Li, F. Wang (2025) Understanding Steel Corrosion: Surface Chemistry and Defects Explored Through DFT Modelling—A Review, Processes, 13(7), 1971, https://doi.org/10.3390/pr1307197.

L. Chen, D. Lu, Y. Zhang (2022) Organic Compounds as Corrosion Inhibitors for Carbon Steel in HCl Solution: A Comprehensive Review. Materials, 15, 2023, https://doi.org/10.3390/ma15062023.

R. L. Minagalavar, S. K. Rajappa, M. R. Rathod, A. M. Sajjan, K. Sujatha (2025) Investigation of corrosion inhibition of low carbon steel using expired drug Levocetirizine as a potential corrosion inhibitor in 0.5 M H2SO4 medium, Discov. Electrochem.2, 4, https://doi.org/10.1007/s44373-025-00018-w.

A. Fouda, A., H. Killa, H., A. Farouk, A., A. Salem, (2019) CalicotomeExtract as a Friendly Corrosion Inhibitor forCarbon Steel in Polluted NaClSolution: Chemical and Electrochemical Studies, Egyptian Journal of Chemistry, 62(10), 1879-1894, https://doi.org/10.21608/ejchem.2019.7656.1649.

M. mahmood, M. S. Shihab(2024) New organic ammonium salts as corrosion inhibitors for mild steel in saline solution, Egyptian Journal of Chemistry, 67(3), 209-214, doi: 10.21608/ejchem.2023.227330.8369.

H. Lgaz, S. Kaya, D. E. Lee, A. Aldalbahi, H. Lee (2025) Functional Group Effects on the Interfacial Adsorption of Arylquinoline-3-Carbonitriles on Iron: A DFT-D3 Investigation of Surface Interaction Mechanisms,Langmuir, 41(1), 350–360, https://pubs.acs.org/doi/10.1021/acs.langmuir.4c03611

M. Mahmood, M. Shihab (2024)New organic ammonium salts as corrosion inhibitors for mild steel in saline solution, Egyptian Journal of Chemistry, 67, 3, 209-214, doi: 10.21608/EJCHEM.2023.227330.8369.

S. Saini,S. J. Halldin, F. Abild-Pedersen (2022) Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys, npj Comput Mater, 8, 163, https://doi.org/10.1038/s41524-022-00846-z.

S. S. Abd El Rehim, S. M. Sayyah, M. M. El-Deeb, S. M. Kamal, R. E. Azooz (2016) Adsorption and corrosion inhibitive properties of P(2-aminobenzothiazole) on mild steel in hydrochloric acid media, Int J Ind Chem, 7, 39–52, https://doi.org/10.1007/s40090-015-0065-5.

S. Malinowski,M. Wróbel, A. Woszuk (2021) Quantum Chemical Analysis of the Corrosion Inhibition Potential by Aliphatic Amines, Materials , 14, 6197, https://doi.org/10.3390/ma14206197.

Li, C., Zhang, Q., Zhao, W., Li, Q., Xu, X., Zhang, H., & Li, G. (2024). Dipole Moment Influences the Reversibility and Corrosion of Lithium Metal Anodes,Advanced Materials, 36(31), 2406359. https://doi.org/10.1002/adma.202406359.

A. Recherache, F. Benghanem, L. Toukal, N. Bounedjar, M. Foudia, B. Abebe, M. W. Alam (2025) Electrochemical, quantum chemical, and thermodynamic investigation of a Schiff base corrosion inhibitor for XC70 steel, Sci Rep 15, 19350, https://doi.org/10.1038/s41598-025-04051-y.

D. C. Ghosh,R. Biswas (2002) Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii, Int. J. Mol. Sci., 3, 87-113. https://doi.org/10.3390/i3020087.

F. Shojaie,N. Mirzai-Baghini (2015) Molecular dynamics and density functional theory study on the corrosion inhibition of austenitic stainless steel in hydrochloric acid by two pyrimidine compounds, Int J Ind Chem, 6, 297–310, https://doi.org/10.1007/s40090-015-0052-x.

D. I. Rauța, E. Matei, S. M. Avramescu (2025) Recent Development of Corrosion Inhibitors: Types, Mechanisms, Electrochemical Behavior, Efficiency, and Environmental Impact, Technologies, 13(3), 103,https://doi.org/10.3390/technologies13030103.

N. Q. Su, I. Y. Zhang, J. Wu, X. Xu (2011) Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods, Front. Chem. China, 6, 269–279,https://doi.org/10.1007/s11458-011-0256-3

R. G. Parr, L. V. Szentpaly, S. Liu (1999) Electrophilicity index, J.Am. Chem. Soc.,121(9), 1922−1924, https://doi.org/10.1021/ja983494x.

P. K.Chattaraj, S. Giri (2009) Electrophilicity index within a conceptual DFT framework, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 105, 13−39, http://dx.doi.org/10.1039/B802832J.

K. Bijapur, V. Molahalli, A. Shetty, A. Toghan, P. De Padova, G. Hegde (2023) Recent Trends and Progress in Corrosion Inhibitors and Electrochemical Evaluation, Appl. Sci., 13, 10107. https://doi.org/10.3390/app131810107.

A. M. Wahba, K. Shoueir, A. S. Fouda (2025) Prediction and evaluation of pyrimidinones derivatives: DFT analysis, corrosion inhibition, and bioactivity studies,Results in Surfaces and Interfaces,18, 100448, https://doi.org/10.1016/j.rsurfi.2025.100448.

T. Nyijime, C. H. Aondofa,A. A. Faith, I. F. Muhammad (2023) Theoretical Investigations on Thiadiazole Derivatives as Corrosion Inhibitors on Mild Steel, Advanced Journal of Chemistry, Section A, 6(2), 141-154, https://doi.org/10.22034/ajca.2023.383496.1352.

L. H. Madkour, I. H. Elshamy (2016) Experimental and computational studies on the inhibition performances of benzimidazole and its derivatives for the corrosion of copper in nitric acid, Int J Ind Chem, 7, 195–221, https://doi.org/10.1007/s40090-015-0070-8.

H. Klodian, F. Muhamed, B. Avni, X. Kledi, C. Jonida, S. Bujar, K. Efrosini, L. Alketa (2025) Experimental and theoretical evaluation of the corrosion inhibition performance of two benzimidazole derivatives for low carbon steel in acidic solution, RSC Adv., 15(30), 24815-24830, http://dx.doi.org/10.1039/D5RA02749G.

]L. R. Domingo, M. Ríos-Gutiérrez, P. Pérez (2016) Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity. Molecules, 21(6), 748, https://doi.org/10.3390/molecules21060748.

S. M. Syam, A. A. Elhenawy, E. Gad, H. Nady, E. Salah (2023) Combination of practical and theoretical measurements of albumin egg as an eco-friendly inhibitor for copper corrosion in alkaline solutions, RSC Adv. 13, 48, 33929-33942, https://pubs.rsc.org/en/content/articlepdf/2023/ra/d3ra05835b

D. M. Mamad, Y. H. Azeez, A. K. Kaka, K. M. Ahmed, R. A. Omer, L. O. Ahmed (2024) The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations,Computational and Theoretical Chemistry,1237,114645, https://doi.org/10.1016/j.comptc.2024.114645.

A. Toghan, A. Fawzy, A. I. Alakhras, N. Alqarni, M. E. A. Zaki, M. M. S. Sanad, A. A. Farag (2023) Experimental Exploration, RSM Modeling, and DFT/MD Simulations of the Anticorrosion Performance of Naturally Occurring Amygdalin and Raffinose for Aluminum in NaOH Solution, Coatings, 13, 704, https://doi.org/10.3390/coatings13040704.

Z. Zhang, Y. Liu, Y. Zhu, P. Shen (2025) Corrosion inhibition performance and mechanism of glutenin on reinforcing steel in carbonated concrete pore solution: Experimental and theoretical studies, Journal of Building Engineering, 113, 114104, https://doi.org/10.1016/j.jobe.2025.114104.

A. Chaouiki, M. Chafiq, Y.G. Ko, A.H. Al-Moubaraki, F.Z. Thari, R. Salghi, K. Karrouchi, K. Bougrin, I. H. Ali, H. Lgaz (2022) Adsorption Mechanism of Eco-Friendly Corrosion Inhibitors for Exceptional Corrosion Protection of Carbon Steel: Electrochemical and First-Principles DFT Evaluations, Metals, 12, 1598, https://doi.org/10.3390/met12101598.

N. Mouats, S. Djellali, H. Ferkous, A. Sedik, A. Delimi, A. Boublia, K. O. Rachedi, M. Berredjem, A. Çukurovali, M. Alam, B. Ernsti, Y. Benguerba (2024) Comprehensive Investigation of the Adsorption, Corrosion Inhibitory Properties, and Quantum Calculations for 2-(2,4,5-Trimethoxybenzylidene) Hydrazine Carbothioamide in Mitigating Corrosion of XC38 Carbon Steel under HCl Environment, ACS Omega, 9(26), 27945-27962, https://doi.org/10.1021/acsomega.3c10240.

K. Azgaou, R. Hsissou, K. Chkirate, M. Benmessaoud, M. Hefnawy, A. Elgamal, H. Elmsellem, L. Guo, E. Essassi, S. ElHajjaji, N. K. Sebbar(2025)Corrosion Inhibition and Adsorption Properties of N-{2-[2-(5-Methyl-1H-pyrazol-3-yl) acetamido] phenyl} benzamide Monohydrate on C38 Steel in 1 M HCl: Insights from Electrochemical Analysis, DFT, and MD Simulations, ACS Omega, 10 (6), 6244-6257 https://doi.org/10.1021/acsomega.4c11555.

W. Liu, A. Tkatchenko, M. Scheffler (2014) Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces, Accounts of Chemical Research, 47(11), 3369-3377, https://doi.org/10.1021/ar500118y.

A. Singh,K. R. Ansari,D. S. Chauhan, M. A. Quraishi, H. Lgaz, I. M. Chung (2020) Comprehensive Investigation of Steel Corrosion Inhibition at Macro/Micro Level by Ecofriendly Green Corrosion Inhibitor in 15% HCl Medium, J. Colloid Interface Sci., 560, 225–236, https://doi.org/10.1016/j.jcis.2019.10.040.

M. P. Asfia,M. Rezaei,G. Bahlakeh (2020) Corrosion Prevention of AISI 304 Stainless Steel in Hydrochloric Acid Medium Using Garlic Extract as a Green Corrosion Inhibitor: Electrochemical and Theoretical Studies, J. Mol. Liq., 315, 113679, https://doi.org/10.1016/j.molliq.2020.113679.

S. Chen,B. Zhu,X. Liang (2020) Corrosion Inhibition Performance of Coconut Leaf Extract as a Green Corrosion Inhibitor for X65 Steel in Hydrochloric Acid Solution, Int. J. Electrochem. Sci., 15(1), 1-15, https://doi.org/10.20964/2020.01.39.

J. Liu,Y. Zhou,C. Zhou,H. Lu (2020) 1-Phenyl-1H-Tetrazole-5-Thiol as Corrosion Inhibitor for Q235 Steel in 1 M HCl Medium: Combined Experimental and Theoretical Researches,Int. J. Electrochem. Sci., 15(3), 2499–2510, https://doi.org/10.20964/2020.03.76.

S. Pal,G. Ji,H. Lgaz,I. Chung,R. Prakash (2020) Lemon Seeds as Green Coating Material for Mitigation of Mild Steel Corrosion in Acid Media: Molecular Dynamics Simulations, Quantum Chemical Calculations and Electrochemical Studies, J. Mol. Liq., 316, 113797, https://doi.org/10.1016/j.molliq.2020.113797

N. Nashrah,R. A. K. Putri, E. Z. Alharissa,W. Al Zoubi, Y. G. Ko (2021) Hybrid Organic-Inorganic Materials on Metallic Surfaces: Fabrication and Electrochemical Performance, Metals, 11, 1043, https://doi.org/10.3390/met11071043.

R. J. Maurer, V. G. Ruiz, J. Camarillo-Cisneros, W. Liu, N. Ferri, K. Reuter, A. Tkatchenko (2016) Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory,Progress in Surface Science, 91(2), 72-100, https://doi.org/10.1016/j.progsurf.2016.05.001.

R. Haldhar, D. Prasad,D. Kamboj, S. Kaya, O. Dagdag, L. Guo (2021) Corrosion inhibition, surface adsorption and computational studies of Momordica charantia extract: a sustainable and green approach, SN Appl. Sci., 3, 25, https://doi.org/10.1007/s42452-020-04079-x.

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06-10-2026

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