Inhibition Effect of Atenolol on Copper Corrosion in 1M HNO3: Experimental Study and DFT
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Ehouman Ahissan Donatien
- Bamba Kafoumba
- Kogbi Guy Roland
- Bamba Amara
- Kouakou Adjoumani Rodrigue
- Fatogoma Diarrassouba
International Research Journal of Pure and Applied Chemistry,
Page 1-13
DOI:
10.9734/irjpac/2021/v22i830423
Abstract
Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at the B3LYP level with the base 6-311G (d,p). The inhibitory efficiency of the molecule increases with increasing concentration and temperature. The adsorption of the molecule on the copper surface follows the modified Langmuir model. The thermodynamic quantities of adsorption and activation were determined and discussed. The calculated quantum chemical parameters related to the inhibition efficiency are the energy of the highest occupied molecular orbital E(HOMO), the energy of the lowest unoccupied molecular orbital E(LUMO), the HOMO-LUMO energy gap, the hardness (η), softness (S), dipole moment (μ), electron affinity (A), ionization energy (I), absolute electronegativity (χ),absolute electronegativity (χ), fraction (ΔN) of electrons transferred from Atenolol to copper and electrophilicity index(ω). The local reactivity was analyzed through the condensed Fukui function and condensed softness indices to determine the nucleophilic and electrophilic attack sites. There is good agreement between the experimental and theoretical results.
Keywords:
- Atenolol
- corrosion inhibition
- copper
- density functional theory (DFT)
- mass loss technique
How to Cite
Ahissan Donatien, E., Kafoumba, B., Roland, K. G., Amara, B., Adjoumani Rodrigue, K., & Diarrassouba, F. (2021). Inhibition Effect of Atenolol on Copper Corrosion in 1M HNO3: Experimental Study and DFT. International Research Journal of Pure and Applied Chemistry, 22(8), 1-13. https://doi.org/10.9734/irjpac/2021/v22i830423
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Gece G. The use of quantum chemical methods in corrosion inhibitor studies, Corros. Sci. 2008;50:2981.
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Ebenso EE, Isabirye DA, Eddy NO. Adsorption and quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium. Int. J. Mol. Sci. 2010;1:2473.
Sherif ESM. Effects of 2-amino-5-(ethylthio)-1, 3, 4-thiadiazole on copper corrosion as a corrosion inhibitor in 3% NaCl solutions. Applied Surface Science. 2006;252(24):8615-8623.
Nunez L, Reguera E, Corvo F, Gonzalez E, Vazquez C. Corrosion of copper in seawater and its aerosols in a tropical island. Corrosion Science. 2005;47(2): 461-484.
Christy AG, Lowe A, Otieno-Alego V, Stoll M, Webster RD. Voltammetric and Raman microspectroscopic studies on artificial copper pits grown in simulated potable water. Journal of Applied Electrochemistry. 2004;34(2):225-233.
Zhang DQ, Gao LX, Zhou GD. Inhibition of copper corrosion by bis-(1-benzotriazolymethylene)-(2, 5-thiadiazoly)-disulfide in chloride media. Applied Surface Science. 2004;225(1-4):287-293.
Otmačić H, Telegdi J, Papp K, Stupnišek-Lisac E. Protective properties of an inhibitor layer formed on copper in neutral chloride solution. Journal of Applied Electrochemistry. 2004;34(5):545-550.
Otmačić H, Stupnišek-Lisac E. Copper corrosion inhibitors in near neutral media. Electrochimica Acta. 2003;48(8):985-991.
Scendo M, Poddebniak D, Malyszko J. Indole and 5-chloroindole as inhibitors of anodic dissolution and cathodic deposition of copper in acidic chloride solutions. Journal of Applied Electrochemistry. 2003; 33(3):287-293.
Fontana MG, Staehle KW. Advances in corrosion Science et Technology, vol 1, Plenum Press, New York; 1970.
Al-Otaibi MS, Al-Mayouf AM, Khan M, Mousa AA, Al-Mazroa SA, Alkhathlan HZ. Corrosion inhibitory action of some plant extracts on the corrosion of mild steel in acidic media. Arabian Journal of Chemistry. 2014;7(3):340-346.
Morad MS. Inhibition of iron corrosion in acid solutions by Cefatrexyl: Behaviour near and at the corrosion potential. Corrosion Science. 2008;50(2):436-44.
Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory. Chemical Reviews. 2003;103(5):1793-1874.
Dennington R, Keith T, Millam J. Gauss view version 5, Semichem Inc., Shawnee Mission, KS; 2009.
Frisch MJEA, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Fox DJ. Gaussian 09, Revision d. 01, Gaussian. Inc., Wallingford CT. 2009;201.
Parr RG, Donnelly RA, Levy M, Palke WE. Electronegativity: the density functional viewpoint. The Journal of Chemical Physics. 1978;68(8):3801-3807.
Koopmans T. Über die Zuordnung von wellenfunktionen und eigenwerten zu den einzelnen elektronen eines atoms. Physica. 1934;1(1-6):104-113.
Pearson RG. Hard and soft acids and bases. Journal of the American Chemical Society. 1963;85(22):3533-3539.
Yang W, Parr RG. Hardness, softness, and the fukui function in the electronic theory of metals and catalysis. Proceedings of the National Academy of Sciences. 1985; 82(20):6723-6726.
Parr RG, Szentpály LV, Liu S. Electrophilicity index. Journal of the American Chemical Society. 1999;121(9): 1922-1924.
Yin S, Woo HC, Choi JH, Park YB, Chun BS. Measurement of antioxidant activities and phenolic and flavonoid contents of the brown seaweed Sargassum horneri: comparison of supercritical CO2 and various solvent extractions. Fisheries and Aquatic Sciences. 2015;18(2):123-130.
Villamil RF, Corio P, Agostinho SM, Rubim JC. Effect of sodium dodecylsulfate on copper corrosion in sulfuric acid media in the absence and presence of benzotriazole. Journal of Electroanalytical Chemistry. 1999;472(2):112-119.
Moretti G, Guidi F, Grion G. Tryptamine as a green iron corrosion inhibitor in 0.5 M deaerated sulphuric acid. Corrosion Science. 2004;46(2):387-403.
Ahamad I, Quraishi MA. Bis (benzimidazol-2-yl) disulphide: an efficient water soluble inhibitor for corrosion of mild steel in acid media. Corrosion Science. 2009;51(9): 2006-2013.
Niamien PM. Copper Corrosion Inhibition in 1 M Nitric Acid: Adsorption and Inhibitive Action of Theophylline.
Nwabanne JT, Okafor VN. Inhibition of the corrosion of mild steel in acidic medium by Vernonia amygdalina: adsorption and thermodynamics study. Journal of Emerging trends in Engineering and Applied Sciences. 2011;2(4):619-625.
Zarrouk A, Hammouti B, Al-Deyab SS, Salghi R, Zarrok H, Jama C, Bentiss F. Corrosion inhibition performance of 3, 5-diamino-1, 2, 4-triazole for protection of copper in nitric acid solution. Int. J. Electrochem. Sci. 2012;7(7):5997-6011.
Dewar MJS, Thiel W. Ground states of molecules, 38. The MNDO Method. Approximations and Parameters. J. Am. Chem. Soc. 1977;99:4899.
Gece G, Bilgic S. Quantum chemical study of some cyclic nitrogen compounds as corrosion inhibitor of steel in NaCl media, Corros. Sci. 2009;51: 1876.
Niamien PM, Essy FK, Trokourey A, Yapi A, Aka HK, Diabaté D. Correlation between the molecular structure and the inhibiting effect of some Benzimidazole derivatives, Materials Chemistry and Physics. 2012;136:59- 65.
Obi-Egbedi NO, Obot IB, El-Khaiary MI, Umoren SA, Ebenso EE. Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some phenanthroline derivatives on mild steel surface. Int. J. Electrochem. Sci. 2011; 6(1):5649-5675.
Michaelson HB. The work function of the elements and its periodicity. J. Appl. Phys. 1977;48:4729.
Gece G. The use of quantum chemical methods in corrosion inhibitor studies, Corros. Sci. 2008;50:2981.
Lukovits I, Kalman E, Zucchi F. Corrosion inhibitors- Correlation between electronic structure and efficiency. Corrosion. 2001;57:3.
Ebenso EE, Isabirye DA, Eddy NO. Adsorption and quantum chemical studies on the inhibition potentials of some thiosemicarbazides for the corrosion of mild steel in acidic medium. Int. J. Mol. Sci. 2010;1:2473.
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