DFT Calculations and Experimental Study to Inhibit Carbon Steel Corrosion in Saline Solution by Quinoline-2-One Derivative Carbon Steel Corrosion
Article Sidebar
Main Article Content
Abstract
A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiometric polarization measurements. The results revealed that the (%IE) for carbon steel corrosion by ADNQ2O is (89.88%). The obtained thermodynamic parameters support the physical adsorption mechanism. The adsorption followed the Langmuir isotherm. The surface change on carbon steel was studied using SEM (Scanning Electron Microscopy).
Received 24/2/2020, Accepted 15/5/2020, Published Online First 6/12/2020
Article Details
This work is licensed under a Creative Commons Attribution 4.0 International License.
How to Cite
References
David A. Predicting the performance of organic corrosion inhibitors. Metals. 2017;7(553):1-8.
El-Bakri Y, Boudalia M, Echihi S, Harmaoui A, Sebhaoui J, Elmsellem H, et al. Performance and theoretical study on corrosion inhibition of new triazolopyrimidine derivative for carbon steel in hydrochloric acid. J. Mat. Envir. Sci. 2017;8(2):378-388.
Yadav M, Kumar S, Behera D, Bahadur I, Ramjugernath D. Electrochemical and quantum chemical studies on adsorption and corrosion inhibition performance of quinoline-thiazole derivatives on mild steel in hydrochloric acid solution. Int. J. Electrochem. Sci. 2014;9:5235–5257.
Louadi YE, Abrigach F, Bouyanzer A, Touzani R, El Assyry A, Zarrouk A, et al. Theoretical and experimental studies on the corrosion inhibition potentials of two tetrakispyrazole derivatives for mild steel in 1.0M HCl. Port. Electrochim. Acta. 2017;35(3):159-178.
Kitagawa W, TamuraTA. Quinoline. antibiotic from rhodococcuserythropolis JCM 6824. J. Antibiot. 2008:61(11): 680–682.
Kubba RM, Challoob DA. Hussen SM. Quantum mechanical and electrochemical study of new isatin derivative as corrosion inhibitor for carbon steel in 3.5 % NaCl. Int. J. Sci. Res. 2017; 6 (7);1656-1669.
GneDy PO, Palmer R, RoocEne H, Svrrn P. Isolation of aeromonassalmonicida strains resistant to the quinoline antibiotics. Bull. Eur. Ass. Fish parhol. 1987;7(2):43.
Fu H-G, Li Z.-W, Hu X.-X, Si S-Y, You X.-F, Tang S, et al. Synthesis and biological evaluation of quinoline derivatives as a novel class of broad-spectrum antibacterial agents. Molecules . 2019;24:548.
Singh P, Srivastava V, Quraishi MA. Novel quinoline derivatives as green corrosion inhibitors for mild steel in acidic medium: electrochemical, SEM, AFM, and XPS studies. J. Mol. Liq. 2016;216:164–173.
Elyoussfi1 A, Dafali1 A, Elmsellem1 H, Bouzian Y, bouhfid R, Zarrouk1 A, et al. Some quinoline derivatives: Synthesis and comparative study towards corrosion of mild steel in 0.5M H2SO4. Der Pharma Chemica. 2016;8(4):226-236.
Naik UJ, Jha PC, Lone MY, Shah RR, Shah NK. Electrochemical and theoretical investigation of the inhibitory effect of two Schiff bases of benzaldehyde for the corrosion of aluminium in hydrochloric acid. J. Mol. Str. 2016;1125:63–72.
Saha SK, Ghosh P, Hens A, Murmu NC, Banerjee P. Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion inhibitor. Physica E. 2015;66:332–341.
Sundaram RG, Sundaravadivelu M. Electrochemical and surface Investigation of quinoline-8-sulphonyl chloride as corrosion inhibitor for mild steel in acidic medium. Int J Chem Tech Res. 2016;9:527–539.
Al-Bayati RI, Ahamad MR, Ahamed LS. Synthesis and biological activity investigation of some quinoline-2-one derivatives. Amer. J. Org. Chem. 2015;5(4):125-135
Kubba RM, Al-Majidi SMH, Ahmed A.H. Synthesis, characterization and quantum chemical studies of inhibition ability of novel 5-nitro isatin derivatives on the corrosion of carbon steel in sea water. Iraq. J. Sci. 2019;60(4):688-705.
Frisch MJ, Pople JA. Gaussian 09, Revision E.01. Gaussian, Inc., Wallingford CT. 2009.
Becke, A Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys.1993; 98:5648-5652.
Kubba RM. Al-Majidi SMH, Ahmed AH. Synthesis, identification, theoretical and experimental studies for carbon steel corrosion inhibition in seawater for new urea and thiourea derivatives linkage to 5-nitro isatin moiety . Der Pharma. Chemica. 2018;10(7):86-99.
Parr RG. Yang W. Density Functional Theory of Atoms and Molecules. 1ST Ed., 1989,Oxford University Press: New York.
Kubba RM, Alag AS. Experimental and theoretical evaluation of new quinazolinone derivative as organic corrosion inhibitor for carbon steel in 1M HCl solution. IJSR. 2017;6(6):1832-1843.
Duboscq J, Sabot R, Jeannin M, Refait P. Localized corrosion of carbon steel in seawater: processes occurring in cathodic zones. Mat. Corr. 2019;70(6): 973-984.
Fleming I. Frontier Orbitals and Organic Chemical Reactions. John Wiley and Sons, NewYork, 1976.
Chermette, H. Chemical reactivity indexes in density functional theory. J. Comp. Chem. 1999;20:129-154.
Pearson RG. Absolute electronegativity and hardness application to inorganic chemistry. Inorg. Chem. 1988;27(4): 734–740.
Kubba RM, Mohammed M. Synthesis, Identification, Theoretical and experimental studies of carbon steel corrosion inhibition in seawater by some new diazine derivatives linked to 5-nitroisatin moiety. Iraq. J. Sci. 2018;59(3B):1347-1365.
Singh A, Ansari KR, Lin Y, Quraishi, MA, Lgaz H, Chung. Ill-M. Corrosion inhibition performance of imidazolidine derivatives for J55 pipeline steel in acidic oilfield formation water: Electrochemical, surface and theoretical studies. J. Taiw. Inst. Chem. Eng. 2019;95:341-356.
Ahmed AH, Al-Majidi SMH, Kubba RM. Surface protection of carbon steel by butane sulphonic acid-zinc ion system. J. Glob. Pharma. Tech. 2018;10(05):369-383.
Liu Y, Wang Z, Wei Y. Influence of seawater on the carbon steel initial corrosion behavior. Int. J. Electrochem. Sci. 2019;14:1147–1162.