Document Type : Original Research Article
Authors
- Fater Iorhuna 1
- Abdullahi Muhammad Ayuba 1
- Aondofa Thomas Nyijime 2
- Muhammedjamiu Hussain 1
- Mu'azu Ibrahim 3
1 Department of Pure and Industrial Chemistry, Bayero University, Kano, Nigeria
2 Department of Chemistry, Joseph Saawuan Tarka University, Makurdi, Benue, Nigeria
3 Federal University of Technology Owerri, Imo State Nigeria
Abstract
To shield aluminium metals from the corrosion, a theoretical investigation on the ability to resist corrosion was carried out using the local density function Becke, 3-parameter, Lee–Yang–Parr (B3LYP) under limited spin polarization DNP+ basis in aqueous solution. The aim of the research was to obtain a stable geometry of the halogen substituted Isocyanatophosphine molecule, the local reactivity, and the global reactivity of the molecules as simulated on Al (110) surface. Some of the reactivities include the (ω+) electron accepting power which is in the order of 0.614<1.404<1.739<3.165 eV with DIP having highest accepting power and (ω-) electron donating power from 4.579< 6.015<6.445<7.891 eV and DFP having the highest accepting power. The energy gap (ΔEg) was in the order of 4.243<5.142<5.993<7.361eV; hence, DIP with 4.243eV is less stable and capable of been more reactive compare to DBP, DCP, and DFP. Fraction of electron transfer (ΔN) and Back-donation energy were in good agreement with each other in the order of 0.222<0.200<0.206<0.257% having DBP as the highest efficient molecule for the inhibition. The mode of interaction between the molecules and the surface of Al (110) was therefore established to be physisorption. The Binding energy of the molecules ranges between 15.708-22.298 kJmol-1. The Fukui function findings suggest the heteroatoms in a molecule nitrogen, oxygen, and halogen atoms been the focal point for the selectivity of electron donation and acceptance between the metal and the molecules. The molecules are tetragonal planar on the surface of the aluminium crystals.
Graphical Abstract
)
Keywords
Main Subjects
References
- Al-Amiery AA, Mohamad AB, Kadhum AA, Shaker LM, Isahak WN, Takriff MS. Experimental and theoretical study on the corrosion inhibition of mild steel by nonanedioic acid derivative in hydrochloric acid solution, Scientific Reports; 2022 Mar 18; 12(1):4705. https://doi.org/10.1038/s41598-022-08146-8
- AlMashhadani HA, Saleh KA. 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 Nov 28; 2751-61. https://doi.org/10.24996/ijs.2020.61.11.1.
- Afandiyeva L, Abbasov V, Aliyeva L, Ahmadbayova S, Azizbeyli E, El-Lateef Ahmed HM. Investigation of organic complexes of imidazolines based on synthetic oxy-and petroleum acids as corrosion inhibitors, Iranian Journal of Chemistry and Chemical Engineering; 2018 Jun 1; 37(3):73-9. https://doi.org/10.30492/ijcce.2018.34146.
- 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 Oct 1; 37(5):85-103. https://doi.org/10.30492/ijcce.2018.29779.
- Elmi S, Foroughi MM, 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 Feb 1; 38(1):185-200. https://doi.org/10.30492/ijcce.2019.29776.
- Noorollahy Bastam N, Hafizi-Atabak HR, 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 Aug 1; 39(4):113-25. https://doi.org/10.30492/ijcce.2020.38997
- Kubba RM, Al-Joborry NM. Theoretical study of a new oxazolidine-5-one derivative as a corrosion inhibitor for carbon steel surface, Iraqi Journal of Science; 2021 May 30;1396-403. https://doi.org/10.24996/ijs.2021.62.5.1
- Al-Rudaini KA, Al-Saadie KA. Milk Thistle Leaves Aqueous Extract as a New Corrosion Inhibitor for Aluminum Alloys in Alkaline Medium, Iraqi Journal of Science; 2021 Feb 26; 363-72. https://doi.org/10.24996/ijs.2021.62.2.2
- Mohammed MA, Kubba RM. 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 Aug 28; 1861-73. https://doi.org/10.24996/ijs.2020.61.8.2
- 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 Oct; 45(5):1607-19. https://doi.org/10.1007/s40995-021-01140-1.
- Kumar TV, Makangara J, Laxmikanth C, Babu NS. Computational studies for inhibitory action of 2-mercapto-1-methylimidazole tautomers on steel using of density functional theory method (DFT), International Journal of Computational and Theoretical Chemistry; 2016; 4:1-6. http://dx.doi.org/10.11648/j.ijctc.20160401.11
- 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 Secttion A; 2022; 5:263. https://doi.org/10.22034/ajca.2022.353882.1321.
- Kubba RM, Al-Joborry NM, Al-Lami NJ. 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 Nov 28;2776-96. https://doi.org/10.24996/ijs.2020.61.11.3
- 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 Dec; 42:1957-67. https://doi.org/10.1007/s40995-017-0358-y.
- Al-Joborry NM, Kubba RM. 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 Aug 28; 1842-60. https://doi.org/10.24996/ijs.2020.61.8.1
- 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 Nov; 62(11):1031-41. https://doi.org/10.1002/maco.201005938.
- Belghiti ME, Echihi S, Dafali A, Karzazi Y, Bakasse M, Elalaoui-Elabdallaoui H, Olasunkanmi LO, Ebenso EE, 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 Oct 15; 491:707-22. http://doi.org/10.1016/j.apsus.2019.04.125.
- Kadhim MM, Juber LA, Al-Janabi AS. Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study, Iraqi Journal of Science; 2021 Oct 25; 3323-35. https://doi.org/10.24996/ijs.2021.62.9(SI).3
- Glossman-Mitnik D. Computational study of the chemical reactivity properties of the Rhodamine B molecule, Procedia Computer Science; 2013 Jan 1; 18:816-25. https://doi.org/10.1016/j.procs.2013.05.246
- Nahlé A, Salim R, El Hajjaji F, Aouad MR, 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(7):4147-62. https://doi.org/10.1039/D0RA09679B
- Eddy NO, Ameh PO, Essien NB. 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 Sep 3; 12(5):545-56. https://doi.org/10.1080/16583655.2018.1500514.
- 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 Nov 1; 16(11):211139. https://doi.org/10.20964/2021.11.15
- Lgaz H, Masroor S, Chafiq M, Damej M, Brahmia A, Salghi R, Benmessaoud M, Ali IH, Alghamdi MM, Chaouiki A, Chung IM. Evaluation of 2-mercaptobenzimidazole derivatives as corrosion inhibitors for mild steel in hydrochloric acid, Metals; 2020 Mar 9; 10(3):357. https://doi.org/10.3390/met10030357
- Iorhuna F, Thomas NA, Lawal SM. a Theoretical properties of Thiazepine and its derivatives on inhibition of Aluminium Al (110) surface, Algerian Journal of Engineering and Technology; 2023 Jun 28; 8(1):43-51. https://doi.org/10.57056/ajet.v8i1.8
- 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 Apr; 45:515-27. https://doi.org/10.1007/s40995-020-01015-x
- 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. https://doi.org/10.22034/AJCA.2023.383496.1352
- IORHUNA F, AYUBA AM, Nyijime AT. Computational study of the chemical reactivity properties of glycosydated seco-iridoid compound as corrosion inhibitor, on mild steel and aluminum metal, Applied Journal of Environmental Engineering Science; 2023 Mar 31; 9(1):9-1. https://doi.org/10.33640/2405-609X.3119
- Iorhuna F, Nyijime AT, Ayuba AM. 2-Phenylpiperazine, N, N'-di-TFA as a corrosion inhibitor: A computational comparative study on the Aluminium and Zinc surface, Moroccan Journal of Chemistry; 2023 Jul 15; 11(3):11-3. https://doi.org/10.48317/IMIST.PRSM/morjchem-v11i3.40709
- Chinthapally K, Blagg BS, Ashfeld BL. Syntheses of Symmetrical and Unsymmetrical Lysobisphosphatidic Acid Derivatives, the Journal of Organic Chemistry; 2022 Jul 27; 87(15):10523-30. https://doi.org/10.1021/acs.joc.2c01176
HOW TO CITE THIS ARTICLE
Fater Iorhuna*, Muhammad Abdullahi Ayuba, Aondofa Thomas Nyijime, Hussei Muhammadjamiu, Mu’azu Ibrahim. Comparative Study of Halogen Substituted Isocyanatophosphine as an Adsorptive Inhibitor on Al (110) Crystal Surface, Using Density Functional TheoryProg. Chem. Biochem. Res, 6(3) (2023) 211-228.
DOI:
URL:
)
