A Comparative Computational Stimulation Studies on Corrosion Inhibition and Adsorptive Qualities of Coumarin Derivative on Iron, Zinc, Copper and Aluminium

Iorhuna, Fater; Ayuba, Muhammad Abdullahi; Nyijime, Aondofa Thomas; Sani, Musa; Abdulmumini, Hamisu; Oyeyode, John Oluwafemi

doi:10.48309/ejst.2024.418005.1094

Document Type : Original Research Article

Authors

¹ Department of Pure and Industrial Chemistry, Bayero University Kano, Nigeria

² Department of Chemistry, Joseph Saawuan Tarka University Makurdi Benue. Nigeria

³ Department of science laboratory Technology Abubakar Tatari Ali Polytechnic Bauchi, Nigeria

⁴ Department of science laboratory Technology Hussaini Adamu Federal Polytechnic Kazaure Jigawa, Nigeria

https://doi.org/10.48309/ejst.2024.418005.1094

Abstract

Metals, such as Iron, zinc, zluminium, and copper are vital in various industries and construction. However, these metals are susceptible to corrosion upon exposure to corrosive elements. Metals used at homes and part of our car bodies under goes corrosion at a little contact of the corrosion factors. In this research, a coumarin derivative was theoretically studied using quantum parameters such as Electronegativity (χ), Global hardness (η), Electron donating power(ω^-), Electron accepting power (ω⁺), Global softness (σ), Global hardness (η), and fraction of electron transfer (ΔN) couple with the simulation process to ascertain and compare the corrosion inhibition of metals such Zn, Al, Cu, and Fe. Based on the results, low magnitude of E_LUMO combined with the high magnitude of E_HOMO reveals that Coumarin-6-ol, 3,4-dihydro-4,4-dimethyl-7-nitro- (CML) molecule was reactive by serving as a donor, hence confirming the predicted inhibition of the simulated parameters. The electronegativity atoms have a significant effect on the corrosion inhibition efficiency of CML inhibitor molecule, and the atom with a negative charge depicts the potential of a HOMO center. The binding energy of the inhibitor (CML) on the metals were in order of CML-Fe (111)> CML-Cu (110)> CML-Al (110)> CML-Zn (110) for -90.768834kcal/mol, -48.643544 kcal/mol, -45.734485 kcal/mol, and -26.909952 kcal/mol, respectively. According to the results, CML inhibitor molecule shows high significant corrosion protection properties and is shown to be highly effective on CML-Fe (111) compare to the other metals studied. All CML-metal contact in the study depicts a physical adsorption based on the values of binding and obtained adsorption energy.

Keywords

Main Subjects

Computational Chemistry

References

[1] Stojanovic B., Bukvic М., Epler I., Application of aluminum and aluminum alloys in engineering, Applied Engineering Letters: Journal of Engineering and Applied Sciences, 2018, [Crossref], [Google Scholar], [Publisher]

[2] Teixeira A.P.C., Tristão J.C., Araujo M.H., Oliveira L.C., Moura F.C., Ardisson J.D., Amorim C.C., Lago R.M., Iron: a versatile element to produce materials for environmental applications, Journal of the Brazilian Chemical Society, 2012, 23:1579 [Crossref], [Google Scholar], [Publisher]

[3] Raskar R., Gaikwad A., The uses of copper and zinc aluminates to capture and convert carbon dioxide to syn-gas at higher temperature, Bulletin of Chemical Reaction Engineering & Catalysis, 2014, 9:1 [Crossref], [Google Scholar], [Publisher]

[4] Scully J. C. The Fundamentals of Corrosion, Third Edition (International Series on Materials Science and Technology) 3rd Edition 1975 [Google Scholar], [Publisher]

[5] Sedik A., Athmani S., Saoudi A., Ferkous H., Ribouh N., Lerari D., Bachari K., Djellali S., Berredjem M., Solmaz R., Alam M., Experimental and theoretical insights into copper corrosion inhibition by protonated amino-acids. RSC Advances, 2022, 12:23718 [Crossref], [Google Scholar], [Publisher]

[6] Nyijime T.A., Chahul H.F., Ayuba A.M., Iorhuna F., Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe (110) Surface, Journal of Chemistry Letters, 2023,4:86 [Crossref], [Google Scholar], [Publisher]

[7] Al-Amiery A.A., Mohamad A.B., Kadhum A.A.H., Shaker L.M., Isahak W.N.R.W., Takriff M.S., Experimental and theoretical study on the corrosion inhibition of mild steel by nonanedioic acid derivative in hydrochloric acid solution, Scientific Reports, 2022, 12:4705 [Crossref], [Google Scholar], [Publisher]

[8] AlMashhadani H.A., Saleh K.A., Electrochemical Deposition of Hydroxyapatite Co-Substituted By Sr/Mg Coating on Ti-6Al-4V ELI Dental Alloy Post-MAO as Anti-Corrosion, Iraqi Journal of Science, 2020, 2751 [Crossref], [Google Scholar], [Publisher]

[9] Afandiyeva L., Abbasov V., Aliyeva L., Ahmadbayova S., Azizbeyli E., El-Lateef Ahmed H.M., Investigation of organic complexes of imidazolines based on synthetic oxy-and petroleum acids as corrosion inhibitors, Iranian Journal of Chemistry and Chemical Engineering, 2018, 37:73 [Crossref], [Google Scholar], [Publisher]

[10] Jafari H., Mohsenifar F., Sayin K., Effect of alkyl chain length on adsorption behavior and corrosion inhibition of imidazoline inhibitors, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 2018, 37:85 [Crossref], [Google Scholar], [Publisher]

[11] Ahmed A. A, Abu B. M., Abdul A. H. K., Lina M. S., Wan N. R. W.I & Mohd S. T.,4Experimental and theoretical study on the corrosion inhibition of mild steel by nonanedioic acid derivative in hydrochloric acid solution. Scientific Reports. 2022,12:4705 [Crossref], [Google Scholar], [Publisher]

[12] Ayuba A., Uzairu A., Abba H., Shallangwa G.A., Theoretical study of aspartic and glutamic acids as corrosion inhibitors on aluminium metal surface, Moroccan journal of chemistry, 2018, 6:6 [Crossref], [Google Scholar], [Publisher]

[13] Iorhuna F., Ayuba A., Nyijime A., Hussain M., Ibrahim M., Comparative Study of Halogen Substituted Isocyanatophosphine as an Adsorptive Inhibitor on Al (110) Crystal Surface, using Density Functional Theory. Progress in Chemical and Biochemical Research, 2023, 6:211 [Crossref], [Google Scholar], [Publisher]

[14] Kubba R.M., Al-Joborry N.M., Theoretical study of a new oxazolidine-5-one derivative as a corrosion inhibitor for carbon steel surface, Iraqi Journal of Science, 2021, 1396 [Crossref], [Google Scholar], [Publisher]

[15] Al-Rudaini K.A.K., Al-Saadie K.A.S., Milk Thistle Leaves Aqueous Extract as a New Corrosion Inhibitor for Aluminum Alloys in Alkaline Medium, Iraqi Journal of Science, 2021, 363 [Crossref], [Google Scholar], [Publisher]

[16] Mohammed M.A., Kubba R.M., Experimental Evaluation for the Inhibition of Carbon Steel Corrosion in Salt and Acid Media by New Derivative of Quinolin-2-One, Iraqi Journal of Science, 2020, 1861 [Crossref], [Google Scholar], [Publisher]

[17] Iorhuna F., Ayuba A.M., Nyijime T.A., Muhammmedjamiu H., A DTF and Molecular thermodynamic Simulation on the Adsorption Inhibition of Cytarabine a Nucleotides as a Potential Inhibitor on the Alumnium Metal Surface, Eurasian Journal of Science and Technology, 2023, 3:217 [Crossref], [Google Scholar], [Publisher]

[18] El Ibrahimi B., Jmiai A., El Mouaden K., Oukhrib R., Soumoue A., El Issami S., Bazzi L., Theoretical evaluation of some α-amino acids for corrosion inhibition of copper in acidic medium: DFT calculations, Monte Carlo simulations and QSPR studies. Journal of King Saud University-Science, 2020, 32:163 [Crossref], [Google Scholar], [Publisher]

[19] Esan T., Oyeneyin O., Olanipekun A., Ipinloju N., Corrosion inhibitive potentials of some amino acid derivatives of 1, 4-naphthoquinone–DFT calculations, Advanced Journal of Chemistry Section A, 2022, 5:263 [Crossref], [Google Scholar], [Publisher]

[20] Kubba R.M., Al-Joborry N.M., Al-Lami N.J., Theoretical and experimental studies for inhibition potentials of imidazolidine 4-one and oxazolidine 5-one derivatives for the corrosion of carbon steel in Sea Water, Iraqi Journal of Science, 2020, 2776 [Crossref], [Google Scholar], [Publisher]

[21] Yavari Z., Darijani M., Dehdab M., Comparative theoretical and experimental studies on corrosion inhibition of aluminum in acidic media by the antibiotics drugs, Iranian Journal of Science and Technology, Transactions A: Science, 2018, 42:1957 [Crossref], [Google Scholar], [Publisher]

[22] Al-Joborry N.M., Kubba R.M., Theoretical and Experimental Study for Corrosion Inhibition of Carbon Steel in Salty and Acidic Media by A New Derivative of Imidazolidine 4-One, Iraqi Journal of Science, 2020, 1842 [Crossref], [Google Scholar], [Publisher]

[23] John S., Joy J., Prajila M., Joseph A., Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4‐amino‐4H, 3, 5‐di (methoxy)‐1, 2, 4‐triazole (ATD), BATD, and DBATD on copper metal in 1N H2SO4, Materials and corrosion, 2011, 62:1031 [Crossref], [Google Scholar], [Publisher]

[24] Belghiti M., Echihi S., Dafali A., Karzazi Y., Bakasse M., Elalaoui-Elabdallaoui H., Olasunkanmi L., Ebenso E., Tabyaoui M., Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface, Applied Surface Science, 2019, 491:707 [Crossref], [Google Scholar], [Publisher]

[25] Kadhim M.M., Juber L.A.A., Al-Janabi A.S., Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study, Iraqi Journal of Science, 2021, 3323 [Crossref], [Google Scholar], [Publisher]

[26] Glossman-Mitnik D., Computational study of the chemical reactivity properties of the Rhodamine B molecule, Procedia Computer Science, 2013, 18:816 [Crossref], [Google Scholar], [Publisher]

[27] Nahlé A., Salim R., El Hajjaji F., Aouad M., Messali M., Ech-Chihbi E., Hammouti B., Taleb M., Novel triazole derivatives as ecological corrosion inhibitors for mild steel in 1.0 M HCl: experimental & theoretical approach, RSC advances, 2021, 11:4147 [Crossref], [Google Scholar], [Publisher]

[28] Eddy N.O., Ameh P.O., Essien N.B., 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, 12:545 [Crossref], [Google Scholar], [Publisher]

[29] Guo L., Zhu M., Chang J., Thomas R., Zhang R., Wang P., Zheng X., Lin Y., Marzouki R., Corrosion Inhibition of N80 Steel by Newly Synthesized Imidazoline Based Ionic Liquid in 15% HCl Medium: Experimental and Theoretical Investigations, International Journal of Electrochemical Science, 2021, 16:211139 [Crossref], [Google Scholar], [Publisher]

[30] Lgaz H., Masroor S., Chafiq M., Damej M., Brahmia A., Salghi R., Benmessaoud M., Ali I.H., Alghamdi M.M., Chaouiki A., Evaluation of 2-mercaptobenzimidazole derivatives as corrosion inhibitors for mild steel in hydrochloric acid, Metals, 2020, 10:357 [Crossref], [Google Scholar], [Publisher]

[31] Iorhuna F., Thomas N.A., Lawal S.M., A Theoretical properties of Thiazepine and its derivatives on inhibition of Aluminium Al (110) surface, Algerian Journal of Engineering and Technology, 2023, 8:43 [Crossref], [Google Scholar], [Publisher]

[32] Kılınççeker G., Baş M., Zarifi F., Sayın K., Experimental and Computational Investigation for (E)-2-hydroxy-5-(2-benzylidene) Aminobenzoic Acid Schiff Base as a Corrosion Inhibitor for Copper in Acidic Media, Iranian Journal of Science and Technology, Transactions A: Science, 2021, 45:515 [Crossref], [Google Scholar], [Publisher]

[33] Nyijime T., Chahul H., Ayuba A., Iorhuna F., Theoretical investigations on thiadiazole derivatives as corrosion inhibitors on mild steel, Advanced Journal of Chemistry-Section A, 2023, 6:141 [Crossref], [Google Scholar], [Publisher]

[34] Emmanuel O.O., Samuel O.B., Kolawole O.F., Dada A.D., Oluwafisayo A.E., Chibuzo E.B., Nureni I., Experimental and Theoretical Study on the Corrosion Inhibitive Potentials of Schiff Base of Aniline and Salicyaldehyde on mild steel in 0.5M HCl, Adanced Journal of Chemistry Section B, 2020, 2:197 [Crossref], [Google Scholar], [Publisher]

[35] Chinthapally K., Blagg B.S., Ashfeld B.L., Syntheses of Symmetrical and Unsymmetrical Lysobisphosphatidic Acid Derivatives, The Journal of organic chemistry, 2022, 87:10523 [Crossref], [Google Scholar], [Publisher]

[36] Ogede R.O., Abdulrahman N.A., Apata D.A., DFT computational study of pyridazine derivatives as corrosion inhibitors for mild steel in acidic media, GSC Advanced Research and Reviews, 2022, 11:106 [Crossref], [Google Scholar], [Publisher]

[37] Yadav D.K., Maiti B., Quraishi M., Electrochemical and quantum chemical studies of 3, 4-dihydropyrimidin-2 (1H)-ones as corrosion inhibitors for mild steel in hydrochloric acid solution, Corrosion Science, 2010, 52:3586 [Crossref], [Google Scholar], [Publisher]

[38] Muthukrishnan P., Jeyaprabha B., Prakash P., Corrosion inhibition and adsorption behavior of Setaria verticillata leaf extract in 1M sulphuric acid, Journal of materials engineering and performance, 2013, 22:3792 [Crossref], [Google Scholar], [Publisher]

A Comparative Computational Stimulation Studies on Corrosion Inhibition and Adsorptive Qualities of Coumarin Derivative on Iron, Zinc, Copper and Aluminium

References

References

Volume 4, Issue 1January 2024Pages 44-56

Volume 4, Issue 1
January 2024
Pages 44-56