Document Type : Original Research Article
Authors
1 Bayero University, Department of Pure and Industrial Chemistry, Kano, 700241, Nigeria
2 Department of Chemistry, Joseph Saawuan Tarka University Makurdi, Benue Nigeria
Abstract
Quantum functions were used to assess a theoretical investigation on mild steel's resistance to corrosion. To determine the stable geometry of the investigated compounds, TPE and PME, local density function B3LYP was optimized and simulated using DFT under restricted spin polarization DNP basis. The molecules' local and global reactivity, including their electronegativity (χ), dipole moment (μ), energy gap (ΔE), global hardness (η), global electrophilicity index (ω), energy of back donation (∆Eb-d), fraction of electron transfer (ΔN), and the (ω+) and (ω-) electron accepting and donating powers between the molecule and the iron, were all studied. The inhibition process was assumed to be a chemisorption interaction between the surface and the molecule based on the number of adsorption sites and the binding energy obtained from the process. This is because the molecules contain hetero-atoms, such as oxygen and methylene (-CH2-) functional groups. For PME and flourine for TPE, which serve as the focal point for the selectivity of electron donation and acceptance between the metal and the TPE and PME moieties.
Keywords
Main Subjects
[1] 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, 2751-2761 [Crossref], [Google Scholar], [Publisher]
[2] 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]
[3] 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]
[4] Elmi S., Foroughi M.M., Dehdab M., Shahidi-Zandi M., Computational evaluation of corrosion inhibition of four quinoline derivatives on carbon steel in aqueous phase, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 2019, 38:185 [Crossref], [Google Scholar], [Publisher]
[5] Noorollahy Bastam N., Hafizi-Atabak H.R., Atabaki F., Radvar M., Jahangiri S., Electrochemical Measurements for the Corrosion Inhibition of Mild steel in 0.5 M HCl Using poly (epichlorohydrin) Derivatives, Iranian Journal of Chemistry and Chemical Engineering, 2020, 39:113 [Google Scholar], [Publisher]
[6] Popoola L.T., Aderibigbe T.A., Lala M.A., Mild Steel Corrosion Inhibition in Hydrochloric Acid Using Cocoa Pod Husk-Ficus exasperata: Extract Preparation Optimization and Characterization, Iranian Journal of Chemistry and Chemical Engineering, 2022, 41:482 [Crossref], [Google Scholar], [Publisher]
[7] 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]
[8] 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]
[9] 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]
[10] Mammeri S., Chafai N., Harkat H., Kerkour R., Chafaa S., Protection of steel against corrosion in acid medium using dihydropyrimidinone derivatives: experimental and DFT study, Iranian Journal of Science and Technology, Transactions A: Science, 2021, 45:1607 [Crossref], [Google Scholar], [Publisher]
[11] Orokpo A.M., Wuana R.A., Chuhul H.F., Eneji I.S., Corrosion Inhibition Potential of Benue Propolis Extracts on Carbon Steel in 1.0 M Hydrochloric Acid Medium: Experimental and Computational Studies. Progress in Chemical and Biochemical Research, 2022, 5:283 [Crossref], [Google Scholar], [Publisher]
[12] 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]
[13] 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]
[14] 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]
[15] 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]
[16] Adebayo O.L., Esan T.O., Organic Constituents in Air-Dried Alchornea laxifloral Leaves (AALL) Extract: Corrosion Remediation, Isolation and Structural Elucidation. Advanced Journal of Chemistry, Section A. 2023, 6:225 [Crossref], [Google Scholar], [Publisher]
[17] Belghiti M.E., Echihi S., Dafali A., Karzazi Y., Bakasse M., Elalaoui-Elabdallaoui H., Olasunkanmi L.O., Ebenso E.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]
[18] 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]
[19] 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]
[20] Nahlé A., Salim R., El Hajjaji F., Aouad, M.R., 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]
[21] 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]
[22] 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]
[23] Lgaz H., Masroor S., Chafiq M., Damej M., Brahmia A., Salghi R., Benmessaoud M., Ali I.H., Alghamdi M.M., Chaouiki A., Chung I.M., Evaluation of 2-mercaptobenzimidazole derivatives as corrosion inhibitors for mild steel in hydrochloric acid, Metals, 2020, 10: 357 [Crossref], [Google Scholar], [Publisher]
[24] 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]
[25] 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]
[26] 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]
[27] Ogunyemi B.T., Latona D.F., Ayinde A.A., Adejoro I.A.,Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory. Advanced Journal of Chemistry, Section A, 2020, 3: 485 [Crossref], [Google Scholar], [Publisher]
[28] 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, 3:4 [Crossref], [Google Scholar], [Publisher]
[29] Edachea E.I., Dawia H.A., Ugbeb F.A., Dynamics Simulations and Structural Studies of Some Selected Inhibitors of the Glycoprotein (GPC) of Lassa Virus, Journal of Applied Organometallic Chemistry, 2023, 3:224 [Crossref], [Google Scholar], [Publisher]
)