The investigation of protection efficiency of some environmentally friendly inhibitors - A DFT study

Year 2021, Volume: 4 Issue: 2, 1 - 11, 30.12.2021

Mehmet Erman Mert Başak Doğru Mert

Abstract

The quantum characteristics and protection efficiency against corrosion of some environmentally friendly inhibitor molecules were determined theoretically. For this purpose, Gossypo, Gallocatechin, Glabridin, Vitamin C, Alanine, Glycine, Glutamic acid, Camphor, Alpha pinene and 1,8-cineole were investigated. The Density Functional Theory (DFT) was operated with the level of B3LYP/6-31G basis set by using Gaussian 03 program package. Results were presented for optimized molecules. According to obtained data, electronegative atoms in molecule backbone (such as N, O) and multiple bonds retard corrosion reactions via active adsorption centers. As a result of molecular adsorption which is occurred most likely physically, the inhibitor molecules are displaced with water molecules. The charged species may accumulate on the first inhibitor layer with the help of positively charged locations and may form bridges, most likely as a result of the protonated substituent of the molecule attracting other inhibitor molecules through the interaction between the negative atoms, resulting in multilayer accumulation on the surface.

Keywords

Corrosion, DFT, Green inhibitor

Bazı çevre dostu inhibitörlerin koruma etkinliğinin araştırılması - DFT çalışması

Abstract

Bazı çevre dostu inhibitör moleküllerin kuantum özellikleri ve korozyona karşı koruma etkinliği teorik olarak belirlenmiştir. Bu amaçla Gosipol, Gallokateşin, Glabridin, C Vitamini, Alanin, Glisin, Glutamik asit, Kafur, a-Pinen, ve 1,8-Sineol incelenmiştir. Yoğunluk Fonksiyonel Teorisi (DFT), Gaussian 03 program paketi kullanılarak B3LYP/6-31G temel baz seti düzeyinde çalıştırılmıştır. Optimize edilmiş moleküller için sonuçlar sunulmuştur. Elde edilen verilere göre molekül yapısındaki elektronegatif atomlar (N, O gibi) ve çoklu bağlar aktif adsorpsiyon merkezleri aracılığıyla korozyon reaksiyonlarını geciktirir. Büyük olasılıkla fiziksel olarak meydana gelen moleküler adsorpsiyon sonucunda inhibitör molekülleri su molekülleri ile yer değiştirir. Yüklü türler, pozitif yüklü konumların yardımıyla birinci inhibitör tabakası üzerinde birikebilir ve büyük olasılıkla molekülün protonlanmış sübstitüentinin negatif atomlar arasındaki etkileşim yoluyla diğer inhibitör molekülleri çekmesinin bir sonucu olarak köprüler oluşturabilir, bu durum yüzeyde çok katmanlı birikime neden olur.

Keywords

Korozyon, DFT, Yeşil inhibitör

References

• [1] Ehsani, A., Mahjani, M. G., Hosseini, M., Safari, R., Moshrefi, R., Mohammad Shiri, H. (2017). Evaluation of Thymus vulgaris plant extract as an eco-friendly corrosion inhibitor for stainless steel 304 in acidic solution by means of electrochemical impedance spectroscopy, electrochemical noise analysis and density functional theory. J Colloid Interface Sci, 490, 444-451. https://doi.org/10.1016/j.jcis.2016.11.048.
• [2] Mourya, P., Banerjee, S., Singh, M. M. (2014). Corrosion inhibition of mild steel in acidic solution by Tagetes erecta (Marigold flower) extract as a green inhibitor. Corros Sci, 85, 352-363. https://doi.org/10.1016/j.corsci.2014.04.036.
• [3] Asipita, S.A., Ismail, M., Majid, M.Z.A., Majid, Z.A., Abdullah, C., Mirza, J. (2014). Green Bambusa Arundinacea leaves extract as a sustainable corrosion inhibitor in steel reinforced concrete. Journal of Cleaner Production, 67, 139-146. https://doi.org/10.1016/j.jclepro.2013.12.033.
• [4] Yaro, A.S., Khadom, A.A., Wael, R.K. (2013). Apricot juice as green corrosion inhibitor of mild steel in phosphoric acid. Alexandria Engineering Journal, 52, 129-135. https://doi.org/10.1016/j.aej.2012.11.001.
• [5] Odewunmi, N.A., Umoren, S.A., Gasem, Z.M., Ganiyu, S.A., Muhammad, Q. (2015). l-Citrulline: An active corrosion inhibitor component of watermelon rind extract for mild steel in HCl medium. Journal of the Taiwan Institute of Chemical Engineers, 51, 177-185. https://doi.org/10.1016/j.jtice.2015.01.012.
• [6] Roy, R., Rahman, M.S., Raynie, D.E. (2020). Recent advances of greener pretreatment technologies of lignocellulose. Current Research in Green and Sustainable Chemistry, 3. https://doi.org/10.1016/j.crgsc.2020.100035.
• [7] Odewunmi, N.A., Umoren, S.A., Gasem, Z.M. (2015). Watermelon waste products as green corrosion inhibitors for mild steel in HCl solution. Journal of Environmental Chemical Engineering, 3, 286-296. https://doi.org/10.1016/j.jece.2014.10.014.
• [8] Fattah-alhosseini, A., Noori, M. (2016). Corrosion inhibition of SAE 1018 carbon steel in H2S and HCl solutions by lemon verbena leaves extract. Measurement, 94, 787-793. https://doi.org/10.1016/j.measurement.2016.09.029.
• [9] Gerengi, H., Uygur, I., Solomon, M., Yildiz, M., Goksu, H. (2016). Evaluation of the inhibitive effect of Diospyros kaki (Persimmon) leaves extract on St37 steel corrosion in acid medium. Sustainable Chemistry and Pharmacy, 4, 57-66. https://doi.org/10.1016/j.scp.2016.10.003.
• [10] Hussin, M.H., Rahim, A.A., Mohamad Ibrahim, M.N., Brosse, N. (2016). The capability of ultrafiltrated alkaline and organosolv oil palm ( Elaeis guineensis ) fronds lignin as green corrosion inhibitor for mild steel in 0.5 M HCl solution. Measurement, 78, 90-103. https://doi.org/10.1016/j.measurement.2015.10.007.
• [11] Rahal, C., Masmoudi, M., Abdelhedi, R., Sabot, R., Jeannin, M., Bouaziz, M., Refait, P. (2016). Olive leaf extract as natural corrosion inhibitor for pure copper in 0.5 M NaCl solution: A study by voltammetry around OCP. Journal of Electroanalytical Chemistry, 769, 53-61. https://doi.org/10.1016/j.jelechem.2016.03.010.
• [12] Singh, A., Ahamad, I., Quraishi, M.A. (2016). Piper longum extract as green corrosion inhibitor for aluminium in NaOH solution. Arabian Journal of Chemistry, 9, S1584-S1589. https://doi.org/10.1016/j.arabjc.2012.04.029.
• [13] Swaroop, B.S., Victoria, S.N., Manivannan, R. (2016). Azadirachta indica leaves extract as inhibitor for microbial corrosion of copper by Arthrobacter sulfureus in neutral pH conditions—A remedy to blue green water problem. Journal of the Taiwan Institute of Chemical Engineers, 64, 269-278. https://doi.org/10.1016/j.jtice.2016.04.007.
• [14] Umoren, S.A., Eduok, U.M., Solomon, M.M., Udoh, A.P. (2016). Corrosion inhibition by leaves and stem extracts of Sida acuta for mild steel in 1M H2SO4 solutions investigated by chemical and spectroscopic techniques. Arabian Journal of Chemistry, 9, 209-224. https://doi.org/10.1016/j.arabjc.2011.03.008.
• [15] Pal, S., Ji, G., Lgaz, H., Chung, I.M., Prakash, R. (2020). Lemon seeds as green coating material for mitigation of mild steel corrosion in acid media: Molecular dynamics simulations, quantum chemical calculations and electrochemical studies. Journal of Molecular Liquids, 316. https://doi.org/10.1016/j.molliq.2020.113797.
• [16] Abdel-Gaber, A.M., Abd-El-Nabey, B.A., Khamis, E., Abd-El-Khalek, D.E. (2011). A natural extract as scale and corrosion inhibitor for steel surface in brine solution. Desalination, 278, 337-342. https://doi.org/10.1016/j.desal.2011.05.048.
• [17] Abiola, O.K., Otaigbe, J.O.E., Kio, O.J. (2009). Gossipium hirsutum L. extracts as green corrosion inhibitor for aluminum in NaOH solution. Corros Sci, 51, 1879-1881. https://doi.org/10.1016/j.corsci.2009.04.016.
• [18] Bouoidina, A., Ech-chihbi, E., El-Hajjaji, F., El-Ibrahimi, B., Kaya, S., Taleb, M. (2021) Anisole derivatives as sustainable-green inhibitors for mild steel corrosion in 1 M HCl: DFT and molecular dynamic simulations approach. Journal of Molecular Liquids 324, 115088-115104. https://doi.org/10.1016/j.molliq.2020.115088
• [19] Bahlakeh, G., Dehghani, A., Ramezanzadeh, B., Ramezanzadeh, M. (2019) Highly effective mild steel corrosion inhibition in 1 M HCl solution by novel green aqueous Mustard seed extract: Experimental, electronic-scale DFT and atomic-scale MC/MD explorations. Journal of Molecular Liquids, 293, 111559-111575. https://doi.org/10.1016/j.molliq.2019.111559.
• [20] Anupama, K.K., Ramya, K., Joseph, A. (2016). Electrochemical and computational aspects of surface interaction and corrosion inhibition of mild steel in hydrochloric acid by Phyllanthus amarus leaf extract (PAE). Journal of Molecular Liquids, 216, 146-155. https://doi.org/10.1016/j.molliq.2016.01.019.
• [21] Behpour, M., Ghoreishi, S.M., Khayatkashani, M., Soltani, N. (2012). Green approach to corrosion inhibition of mild steel in two acidic solutions by the extract of Punica granatum peel and main constituents. Materials Chemistry and Physics, 131, 621-633. https://doi.org/10.1016/j.matchemphys.2011.10.027.
• [22] Haque, J., Srivastava, V., Verma, C., Quraishi, M.A. (2017). Experimental and quantum chemical analysis of 2-amino-3-((4-(( S )-2-amino-2-carboxyethyl)-1H-imidazol-2-yl)thio) propionic acid as new and green corrosion inhibitor for mild steel in 1 M hydrochloric acid solution. Journal of Molecular Liquids, 225, 848-855. https://doi.org/10.1016/j.molliq.2016.11.011.
• [23] Bhawsar, J., Jain, P.K., Jain, P. (2015). Experimental and computational studies of Nicotiana tabacum leaves extract as green corrosion inhibitor for mild steel in acidic medium. Alexandria Engineering Journal, 54, 769-775. https://doi.org/10.1016/j.aej.2015.03.022.
• [24] Elemike, E.E., Onwudiwe, D.C., Ekennia, A.C., Katata-Seru, L. (2016). Biosynthesis, characterization, and antimicrobial effect of silver nanoparticles obtained using Lavandula × intermedia. Res Chem Intermed, 43, 1383-1394. https://doi.org/10.1007/s11164-016-2704-7.
• [25] Kannan, P., Rao, T.S., Rajendran, N. (2018). Improvement in the corrosion resistance of carbon steel in acidic condition using naphthalen-2-ylnaphthalene-2-carboxammide inhibitor. J Colloid Interface Sci, 512, 618-628. https://doi.org/10.1016/j.jcis.2017.09.061.
• [26] Ji, G., Anjum, S., Sundaram, S., Prakash, R. (2015). Musa paradisica peel extract as green corrosion inhibitor for mild steel in HCl solution. Corros Sci, 90, 107-117. https://doi.org/10.1016/j.corsci.2014.10.002.
• [27] Tiwari, N., Mitra, R.K., Yadav, M. (2021). Corrosion protection of petroleum oil well/tubing steel using thiadiazolines as efficient corrosion inhibitor: Experimental and theoretical investigation. Surfaces and Interfaces, 22. https://doi.org/10.1016/j.surfin.2020.100770.
• [28] Khamaysa, O.M.A., Selatnia, I., Lgaz, H., Sid, A., Lee, H., Zeghache, H., Benahmed, M., Ali, I.H. Mosset, P. (2021). Hydrazone-based green corrosion inhibitors for API grade mild steel in HCl: Insights from Electrochemical, XPS, and Computational studies. Colloids Surf Physicochem Eng Aspects. https://doi.org/10.1016/j.colsurfa.2021.127047.
• [29] Lgaz, H., Salghi, R., Masroor, S., Kim, S., Kwon, C., Kim, S.Y., Yang, Y., Chung, M. (2020). Assessing corrosion inhibition characteristics of hydrazone derivatives on mild steel in HCl: Insights from electronic-scale DFT and atomic-scale molecular dynamics. Journal of Molecular Liquids, 308. https://doi.org/10.1016/j.molliq.2020.112998.
• [30] Deyab, M.A. (2015). Egyptian licorice extract as a green corrosion inhibitor for copper in hydrochloric acid solution, Journal of Industrial and Engineering Chemistry. 22, 384-389. https://doi.org/10.1016/j.jiec.2014.07.036.
• [31] Deyab, M.A. (2016). Inhibition activity of Seaweed extract for mild carbon steel corrosion in saline formation water. Desalination, 384, 60-67. https://doi.org/10.1016/j.desal.2016.02.001.
• [32] Abdallah, M., Kamar, E.M., Eid, S., El-Etre, A.Y. (2016). Animal glue as green inhibitor for corrosion of aluminum and aluminum-silicon alloys in sodium hydroxide solutions. Journal of Molecular Liquids, 220, 755-761. https://doi.org/10.1016/j.molliq.2016.04.062.
• [33] Khadraoui, A., Khelifa, A., Hachama, K., Mehdaoui, R. (2016). Thymus algeriensis extract as a new eco-friendly corrosion inhibitor for 2024 aluminium alloy in 1M HCl medium. Journal of Molecular Liquids, 214, 293-297. https://doi.org/10.1016/j.molliq.2015.12.064.
• [34] Costa, S.N., Almeida-Neto, F.W.Q., Campos, O.S., Fonseca, T.S., Mattos, M.C., Freire, V.N., Homem-de-Mello, P., Marinho, E.S., Monteiro, N.K.V., Correia, A.N., Lima-Neto, P. (2021). Carbon steel corrosion inhibition in acid medium by imidazole-based molecules: Experimental and molecular modelling approaches. Journal of Molecular Liquids, 326. https://doi.org/10.1016/j.molliq.2021.115330.
• [35] Boulhaoua, M., Hafi, M.E., Zehra, S., Eddaif, L., Alrashdi, A.A., Lahmidi, S., Guo, L., Mague, J.T., Lgaz, H. (2021). Synthesis, structural analysis and corrosion inhibition application of a new indazole derivative on mild steel surface in acidic media complemented with DFT and MD studies. Colloids Surf Physicochem Eng Aspects, 617. https://doi.org/10.1016/j.colsurfa.2021.126373.
• [36] Basik, M., Mobin, M. (2020). Chondroitin sulfate as potent green corrosion inhibitor for mild steel in 1 M HCl. Journal of Molecular Structure, 1214. https://doi.org/10.1016/j.molstruc.2020.128231.
• [37] Machado, F. C., Pina, V.G.S.S., Alvarez, L.X., Albuquerque, A.C.F., Júnior, F.M.S., Barrios, A.M., Velasco, J.A.C., Ponzio, E.A. (2020). Use of a theoretical prediction method and quantum chemical calculations for the design, synthesis and experimental evaluation of three green corrosion inhibitors for mild steel. Colloids Surf Physicochem Eng Aspects, 599. https://doi.org/10.1016/j.colsurfa.2020.124857.
• [38] Bhaskaran, Pancharatna, P. D., Lata, S., Singh, G. (2019). Imidazolium based ionic liquid as an efficient and green corrosion constraint for mild steel at acidic pH levels. Journal of Molecular Liquids, 278, 467-476. https://doi.org/10.1016/j.molliq.2019.01.068