Ab-Initio and DFT Calculations on Some Inorganic Inhibitors Computaional Study on Inorganic Corrosion Inhibitors

Year 2017, Volume: 6 Issue: 1, 20 - 31, 30.04.2017

Koray Sayın , Duran Karakaş

Abstract

Some electronic structure
descriptors are calculated by using HF and MP2 which are ab-initio methods and B3LYP
method with SDD, SDDALL, CEP-4G, CEP-31G, CEP-121G and QZVP basis sets in vacuo
and water for CO₃^2-, HCO₃^-, H₂CO₃,
SO₄^2-, HSO₄^-, H₂SO₄,
PO₄^3-, HPO₄^2-, H₂PO₄^-
and H₃PO₄ which are used as inorganic corrosion
inhibitors. In a summary, MP2/SDDALL level in water is found as the best level.
The active sites of these inhibitors are determined by natural bond orbital
(NBO) charge analyses, molecular orbital character analysis, proton affinity of
mentioned inhibitors and Fukui functions. According to the fraction of
electrons transferred, the inhibition efficiency ranking is found as CO₃^2-
> PO₄^3- > HPO₄^2- > HCO₃^-
> SO₄^2- > H₂PO₄^-
> H₂CO₃ > HSO₄^- > H₃PO₄
> H₂SO₄ in MP2/SDDALL level in water.

Keywords

Inorganic Compounds, Ab initio and DFT calculations, Computational Techniques, Corrosion Inhibitors.

References

• Alexander, D. B., Moccari, A. A. 1993. Evaluation of corrosion inhibitors for component cooling water systems. Corrosion, 49(11), 921-928.
• Allam, N. K. 2007. Thermodynamic and quantum chemistry characterization of the adsorption of triazole derivatives during Muntz corrosion in acidic and neutral solutions. Applied surface science, 253(10), 4570-4577.
• Arivazhagan, M., Meenakshi, R. 2011. Quantum chemical studies on structure of 1-3-dibromo-5-chlorobenzene. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 82(1), 316-326.
• Arivazhagan, M., Subhasini, V. P. 2012. Quantum chemical studies on structure of 2-amino-5-nitropyrimidine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 91, 402-410.
• Assaf, F. H., Abou-Krish, M., El-Shahawy, A. S., Makhlouf, M., Soudy, H. 2007. The synergistic inhibitive effect and the thermodynamic parameters of 2 (2-hydroxylstyryl) pyridinium-N-ethyl iodide and some metal cations on the acid corrosion of low-carbon steel. Int. J. Electrochem. Sci, 2, 169-181.
• Awad, M. K., Mustafa, M. R., Elnga, M. M. A. 2010. Computational simulation of the molecular structure of some triazoles as inhibitors for the corrosion of metal surface. Journal of molecular structure: theochem, 959(1), 66-74.
• Becke, A. D. 1993. Density‐functional thermochemistry. III. The role of exact exchange. The Journal of chemical physics, 98(7), 5648-5652.
• Bereket, G., Öğretir, C., Özşahin, Ç. 2003. Quantum chemical studies on the inhibition efficiencies of some piperazine derivatives for the corrosion of steel in acidic medium. Journal of Molecular Structure: THEOCHEM, 663(1), 39-46.
• Bereket, G., Öğretir, C., Yurt, A. 2001. Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc. Journal of Molecular Structure: THEOCHEM, 571(1), 139-145.
• Bostan, R., Varvara, S., Găină, L., Mureşan, L. M. 2012. Evaluation of some phenothiazine derivatives as corrosion inhibitors for bronze in weakly acidic solution. Corrosion Science, 63, 275-286.
• Christov, M., Popova, A. 2004. Adsorption characteristics of corrosion inhibitors from corrosion rate measurements. Corrosion science, 46(7), 1613-1620.
• Costa, J. M., Lluch, J. M. 1984. The use of quantum mechanics calculations for the study of corrosion inhibitors. Corrosion science, 24(11-12), 929-933.
• Cundari, T. R., Stevens, W. J. 1993. Effective core potential methods for the lanthanides. The Journal of chemical physics, 98(7), 5555-5565.
• Davies, D. H., Burstein, G. T. 1980. The effects of bicarbonate on the corrosion and passivation of iron. Corrosion, 36(8), 416-422.
• de Lima-Neto, P., de Araújo, A. P., Araújo, W. S., Correia, A. N. 2008. Study of the anticorrosive behaviour of epoxy binders containing non-toxic inorganic corrosion inhibitor pigments. Progress in Organic Coatings, 62(3), 344-350. Dennington, R. D. 2009. II; Keith, TA; Millam, JM GaussView 5.0.8; Gaussian. Inc., Wallingford, CT.
• El Adnani, Z., Mcharfi, M., Sfaira, M., Benzakour, M., Benjelloun, A. T., Touhami, M. E. (2013). DFT theoretical study of 7-R-3methylquinoxalin-2 (1H)-thiones (R H; CH 3; Cl) as corrosion inhibitors in hydrochloric acid. Corrosion Science, 68, 223-230.
• El Rehim, S. A., Sayyah, S. M., El-Deeb, M. M., Kamal, S. M., Azooz, R. E. 2010. Poly (o-phenylenediamine) as an inhibitor of mild steel corrosion in HCl solution. Materials Chemistry and Physics, 123(1), 20-27.
• El-Sherbini, E. F. 2006. Perchlorate pitting corrosion of tin in Na 2 CO 3 solutions and effect of some inorganic inhibitors. Corrosion science, 48(5), 1093-1105.
• El-Sherbini, E. F., Abd-El-Wahab, S. M., Amin, M. A., Deyab, M. A. 2006. Electrochemical behavior of tin in sodium borate solutions and the effect of halide ions and some inorganic inhibitors. Corrosion science, 48(8), 1885-1898.
• Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Nakatsuji, H. 2009. Gaussian 09, revision A. 02.
• Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., ... & Nakatsuji, H. 2009. Gaussian 09, revision C. 01.
• Fujioka, E., Nishihara, H., Aramaki, K. 1996. The inhibition of pit nucleation and growth on the passive surface of iron in a borate buffer solution containing Cl− by oxidizing inhibitors. Corrosion science, 38(11), 1915-1933.
• Gao, G., Liang, C. 2007. Electrochemical and DFT studies of β-amino-alcohols as corrosion inhibitors for brass. Electrochimica Acta, 52(13), 4554-4559.
• Gökce, H., Bahçeli, S. 2011. A study on quantum chemical calculations of 3-, 4-nitrobenzaldehyde oximes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79(5), 1783-1793.
• Herrag, L., Hammouti, B., Elkadiri, S., Aouniti, A., Jama, C., Vezin, H., Bentiss, F. 2010. Adsorption properties and inhibition of mild steel corrosion in hydrochloric solution by some newly synthesized diamine derivatives: experimental and theoretical investigations. Corrosion Science, 52(9), 3042-3051.
• Ilevbare, G. O., Burstein, G. T. 2003. The inhibition of pitting corrosion of stainless steels by chromate and molybdate ions. Corrosion Science, 45(7), 1545-1569.
• Issa, R. M., Awad, M. K., Atlam, F. M. 2008. Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils. Applied Surface Science, 255(5), 2433-2441.
• Jesudason, E. P., Sridhar, S. K., Malar, E. P., Shanmugapandiyan, P., Inayathullah, M., Arul, V., Selvaraj, D., Jayakumar, R. 2009. Synthesis, pharmacological screening, quantum chemical and in vitro permeability studies of N-Mannich bases of benzimidazoles through bovine cornea. European journal of medicinal chemistry, 44(5), 2307-2312.
• Kabanda, M. M., Murulana, L. C., Ebenso, E. E. 2012. Theoretical studies on phenazine and related compounds as corrosion inhibitors for mild steel in sulphuric acid medium. Int J Electrochem Sci, 7, 7179-7205.
• Kandemirli, F., Sagdinc, S. (2007). Theoretical study of corrosion inhibition of amides and thiosemicarbazones. Corrosion science, 49(5), 2118-2130.
• Khalil, N. 2003. Quantum chemical approach of corrosion inhibition. Electrochimica Acta, 48(18), 2635-2640.
• Koch, E. C. 2005. Acid‐Base Interactions in Energetic Materials: I. The Hard and Soft Acids and Bases (HSAB) Principle–Insights to Reactivity and Sensitivity of Energetic Materials. Propellants, Explosives, Pyrotechnics, 30(1), 5-16.
• Kohn, W., Sham, L. J. 1965. Quantum density oscillations in an inhomogeneous electron gas. Physical Review, 137(6A), A1697.
• Lee, C., Yang, W., Parr, R. G. 1988. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical review B, 37(2), 785.
• Li, X., Deng, S., Fu, H., Li, T. 2009. Adsorption and inhibition effect of 6-benzylaminopurine on cold rolled steel in 1.0 M HCl. Electrochimica Acta, 54(16), 4089-4098.
• Loto, C. A. 2012. Electrode potential evaluation of effect of inhibitors on the electrochemical corrosion behaviour of mild steel reinforcement in concrete in H2SO4. J. Mater. Environ. Sci., 3(1), 195-205.
• Loto, C. A., Popoola, A. P. I. 2012. Electrochemical potential monitoring of corrosion and inhibitors protection of mild steel embedded in concrete in NaCl solution. Journal of Materials and Environmental Science, 3(5), 816-825.
• Machin, A. S., Mann, J. Y. 1982. Water-displacing organic corrosion inhibitors—their effect on the fatigue characteristics of aluminium alloy bolted joints. International Journal of Fatigue, 4(4), 199-208.
• Majjane, A., Rair, D., Chahine, A., Et-tabirou, M., Touhami, M. E., Touir, R. 2012. Preparation and characterization of a new glass system inhibitor for mild steel corrosion in hydrochloric solution. Corrosion Science, 60, 98-103.
• Masoud, M. S., Ali, A. E., Shaker, M. A., Elasala, G. S. 2012. Synthesis, computational, spectroscopic, thermal and antimicrobial activity studies on some metal–urate complexes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 90, 93-108.
• Masoud, M. S., Awad, M. K., Shaker, M. A., El-Tahawy, M. M. T. 2010. The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel. Corrosion Science, 52(7), 2387-2396.
• Mert, B. D., Mert, M. E., Kardaş, G., Yazıcı, B. 2011. Experimental and theoretical investigation of 3-amino-1, 2, 4-triazole-5-thiol as a corrosion inhibitor for carbon steel in HCl medium. Corrosion Science, 53(12), 4265-4272.
• Moutarlier, V., Neveu, B., Gigandet, M. P. 2008. Evolution of corrosion protection for sol–gel coatings doped with inorganic inhibitors. Surface and Coatings Technology, 202(10), 2052-2058.
• Musa, A. Y., Jalgham, R. T., Mohamad, A. B. (2012). Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1M HCl. Corrosion Science, 56, 176-183.
• Naderi, R., Mahdavian, M., Attar, M. M. 2009. Electrochemical behavior of organic and inorganic complexes of Zn (II) as corrosion inhibitors for mild steel: Solution phase study. Electrochimica Acta, 54(27), 6892-6895.
• Nagiub, A., Mansfeld, F. 2001. Evaluation of corrosion inhibition of brass in chloride media using EIS and ENA. Corrosion Science, 43(11), 2147-2171.
• Obi-Egbedi, N. O., Obot, I. B., El-Khaiary, M. I. 2011. Quantum chemical investigation and statistical analysis of the relationship between corrosion inhibition efficiency and molecular structure of xanthene and its derivatives on mild steel in sulphuric acid. Journal of Molecular Structure, 1002(1), 86-96.
• Okafor, P. C., Liu, X., Zheng, Y. G. 2009. Corrosion inhibition of mild steel by ethylamino imidazoline derivative in CO 2-saturated solution. Corrosion science, 51(4), 761-768.
• Ortíz, M. R., Rodríguez, M. A., Carranza, R. M., Rebak, R. B. 2013. Oxyanions as inhibitors of chloride-induced crevice corrosion of Alloy 22. Corrosion Science, 68, 72-83.
• Özbek, N., Alyar, S., Alyar, H., Şahin, E., Karacan, N. 2013. Synthesis, characterization and anti-microbial evaluation of Cu (II), Ni (II), Pt (II) and Pd (II) sulfonylhydrazone complexes; 2D-QSAR analysis of Ni (II) complexes of sulfonylhydrazone derivatives. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 108, 123-132.
• Özcan, M., Dehri, I., & Erbil, M. 2004. Organic sulphur-containing compounds as corrosion inhibitors for mild steel in acidic media: correlation between inhibition efficiency and chemical structure. Applied surface science, 236(1), 155-164.
• Ramírez-Solís, A., Hô, M., Hernández-Cobos, J., Ortega-Blake, I. 2012. Theoretical studies on the optimal X (OH) 3–H 2 O (X= N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density. Chemical Physics Letters, 524, 20-24.
• Robertson, W. D. 1951. Molybdate and tungstate as corrosion inhibitors and the mechanism of inhibition. Journal of the electrochemical Society, 98(3), 94-100.
• Roque, J. M., Pandiyan, T., Cruz, J., García-Ochoa, E. 2008. DFT and electrochemical studies of tris (benzimidazole-2-ylmethyl) amine as an efficient corrosion inhibitor for carbon steel surface. Corrosion Science, 50(3), 614-624.
• Salghi, R., Bazzi, L., Hammouti, B., Bendou, A., Addi, E. A., Kertit, S. 2004. Comparative study of the effect of inorganic ions on the corrosion of Al 3003 and 6063 in carbonate solution. Progress in organic coatings, 51(2), 113-117.
• Samiento-Bustos, E., González-Rodriguez, J. G., Uruchurtu, J., Salinas-Bravo, V. M. 2009. Corrosion behavior of iron-based alloys in the LiBr+ ethylene glycol+ H 2 O mixture. Corrosion Science, 51(5), 1107-1114.
• Samiento-Bustos, E., Rodriguez, J. G., Uruchurtu, J., Dominguez-Patiño, G., Salinas-Bravo, V. M. 2008. Effect of inorganic inhibitors on the corrosion behavior of 1018 carbon steel in the LiBr+ ethylene glycol+ H 2 O mixture. Corrosion Science, 50(8), 2296-2303.
• Sayin, K., Karakas, D. 2013. Determination of structural and electronic properties of [Ni (NQSC) 2] and [Ni (NQTS) 2] complexes with DFT method. Journal of New Results in Science, 2(2).
• Sayin, K., Karakaş, D. 2013. Quantum chemical studies on the some inorganic corrosion inhibitors. Corrosion Science, 77, 37-45.
• Stevens, W. J., Basch, H., Krauss, M. 1984. Compact effective potentials and efficient shared‐exponent basis sets for the first‐and second‐row atoms. The Journal of chemical physics, 81(12), 6026-6033.
• Stevens, W. J., Krauss, M., Basch, H., Jasien, P. G. 1992. Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms. Canadian Journal of Chemistry, 70(2), 612-630.
• Torres, V. V., Rayol, V. A., Magalhães, M., Viana, G. M., Aguiar, L. C. S., Machado, S. P., Orofino, H., D’Elia, E. 2014. Study of thioureas derivatives synthesized from a green route as corrosion inhibitors for mild steel in HCl solution. Corrosion Science, 79, 108-118.
• Vishnudevan, M. 2012. Synergistic influence of nitrite on inhibition of mild steel corrosion in chloride contaminated alkaline solution. Iranian Journal of Materials Science and Engineering, 9(4), 17-27.
• Weigend, F., Ahlrichs, R. 2005. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Physical Chemistry Chemical Physics, 7(18), 3297-3305.
• Yuan, S., Liang, B., Zhao, Y., Pehkonen, S. O. 2013. Surface chemistry and corrosion behaviour of 304 stainless steel in simulated seawater containing inorganic sulphide and sulphate-reducing bacteria. Corrosion Science, 74, 353-366.
• Zhang, F., Tang, Y., Cao, Z., Jing, W., Wu, Z., Chen, Y. 2012. Performance and theoretical study on corrosion inhibition of 2-(4-pyridyl)-benzimidazole for mild steel in hydrochloric acid. Corrosion Science, 61, 1-9.
• Zhang, L., Zhang, Y., Tao, H., Sun, X., Guo, Z., Zhu, L. 2002. Theoretical calculation on far-infrared spectra of some palladium (II) and platinum (II) halides: effect of theoretical methods and basis sets. Journal of Molecular Structure: THEOCHEM, 617(1), 87-97.
• Zhao, J. M., Zuo, Y. 2002. The effects of molybdate and dichromate anions on pit propagation of mild steel in bicarbonate solution containing Cl−. Corrosion Science, 44(9), 2119-2130.