INVESTIGASI EKSTRAK BAHAN ALAM SEBAGAI INHIBITOR KOROSI HIJAU PADA BAJA MENGGUNAKAN TEORI FUNGSIONAL KERAPATAN

Muhamad Akrom

doi:10.46984/sebatik.v26i1.1686

Authors

Muhamad Akrom Teknik Informatika, Dian Nuswantoro http://orcid.org/0000-0003-3249-110X

DOI:

https://doi.org/10.46984/sebatik.v26i1.1686

Keywords:

baja, inhibitor korosi, DFT

Abstract

Salah satu material yang ketahanannya terhadap korosi rendah adalah baja ketika berinteraksi dengan lingkungan korosif. Penggunaan green inhibitor mampu memberikan kinerja penghambatan korosi yang baik dengan efisiensi inhibisi yang tinggi pada baja. Green inhibitor yang dalam struktur senyawanya mengandung gugus heteroatom (seperti O, N, S, P) dan cincin aromatik efisien digunakan sebagai inhibitor korosi pada baja. Makalah ini memberikan tinjauan komparatif penting bagi pengembangan green inhibitor ekstrak bahan alam pada baja. Kajian DFT pada level atomik berdasarkan orbital molekuler, parameter kuantum kimia, dan karakteristik adsorpsi menunjukkan hasil yang sesuai dengan hasil eksperimen. Distribusi kerapatan elektron melalui plot Frontier Molecular Orbitals (FMO) menggambarkan prediksi situs aktif melalui distribusi daerah HOMO-LUMO molekul inhibitor yang berinteraksi dengan permukaan baja. Untuk mendapatkan korelasi antara sifat elektronik molekul inhibitor dengan potensi penghambatan (inhibisi) korosi, kalkulasi parameter kimia kuantum seperti potensial ionisasi (I), afinitas elektron (A), kekerasan global (η), elektronegativitas absolut (χ), kelembutan global (σ), fraksi elektron yang ditransfer (ΔN), elektrofilisitas global (ɷ) dan donasi balik elektron (ΔE_{back-donation}) menunjukkan reaktivitas molekul inhibitor yang berpotensi sangat baik untuk dapat berinteraksi dan berikatan kuat dengan permukaan logam, sehingga berpotensi menghasilkan efisiensi inhibisi yang tinggi. Mekanisme inhibisi korosi dapat melalui adsorpsi kimia dan/atau adsorpsi fisika dengan membentuk senyawa kompleks antara molekul inhibitor dengan permukaan baja untuk melindungi dari lingkungan korosif. Pengembangan kajian ke depan harus dapat menampilkan mekanisme interaksi dan inhibisi dari molekul inhibitor secara lebih detail dan sistematis pada level atomik pada beberapa permukaan logam seperti Fe, Al, Cu, dan lainnya.

References

Affifah, F. N., Ginting, E., Suprihatin. 2019. Effect of addition of talas and leaf extract inhibitors of 40oC and 70oc immersion temperature on corrosion rate in API 5L steel in 3% NaCl solution. Analytical and Environmental Chemistry, 4 (2).
Ammouchi, N., Allal, H., Belhocine, Y., Bettaz, S., Zouaaoui, E. 2020. DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum. Journal of Molecular Liquids, 300, 112309.
Anupama, K. K. & Joseph, A. 2018. Experimental and theoretical studies on cinnamomum verum leaf extract and one of its major components, eugenol as environmentally benign corrosion inhibitors for mild steel in acid media. Journal of Bio and Tribo Corrosion, 4 (30).
Arrousse, N., Salim, R., Kaddouri, Y., Zarrouk, A., Zahri, D., Hajjaji, F. E., Touzani, R., Taleb, M., Jodeh, S. 2020. The inhibition behavior of two pyrimidine-pyrazole derivatives against corrosion in hydrochloric solution: Experimental, surface analysis and in silico approach studies. Arab. J. Chem., 13, 5949–5965.
Chen, X., Chen, Y., Cui, J., Li, Y., Liang, Y., Cao, G. 2021. Molecular dynamics simulation and DFT calculation of “green” scale and corrosion inhibitor. Computational Materials Science, 188, 110229.
Daouda, D., Douadi, T., Ghobrini, D., Lahouel, N., Hamani, H. 2019. Investigation of some phenolic-type antioxidants compounds extracted from biodiesel as green natural corrosion inhibitors; DFT and molecular dynamic simulation, comparative study. AIP Conference Proceedings, 2190, 020098.
Deepaa, C. V., Vasudha, V. G., Sathiyapriya, T. 2011. Caesalpinia pulcherrima as Corrosion Inhibitor for Mild Steel in Acid Medium. Asian J. Research Chem. 4 (5), 722-725.
Dehghani, A., Mostafatabar, A. H., Bahakeh, G., Ramezanzaseh, B. 2020. A detailed study on the synergistic corrosion inhibition impact of the quercetin molecules and trivalent europium salt on mild steel; electrochemical/surface studies, DFT modeling, and MC/MD computer simulation. Journal of Molecular Liquids, 316, 113914.
Elmi, S., Foroughi, M. M., Dehdab, M., Zandi, M. S. 2019. Computational evaluation of corrosion inhibition of four quinoline derivatives on carbon steel in aqueous phase. Iran. J. Chem. Chem. Eng., 38 (1).
Fouda, A. E. A. S., Rashwan, R. M., Kamel, M. M., Haleem, E. A. 2020. Juglans Regia Extract (JRE) as Eco-Friendly Inhibitor for Aluminum Metal in Hydrochloric Acid Medium. Biointerface Research in Applaied Chemistry, 10, 6398-6416.
Gece, G. & Bilgic, S. 2017. A computational study of two hexitol borates as corrosion inhibitors for steel. Int. J. Corros. Scale Inhib., 6 (4).
Gutiérrez, E., Rodríguez, J. A., Borbolla, J. C., Rodríguez, J. G., A., Thangarasu, P. 2016. Development of a predictive model for corrosion inhibition of carbon steel by imidazole and benzimidazole derivatives. Corros. Sci., 108, 23-35.
Hadisaputra, S., Purwoko, A. A., Hakim, A., Savalas, L. R. T., Rahmawati, R., Hamdiani, S., Nuryobo, N. 2019. Ab initioMP2 and DFT studies of ethyl-p methoxycinnamate and its derivatives as corrosion inhibitors of iron in acidic medium. Journal of Physics: Conference Series, 1402, 055046.
Hamdiani, S. Arduha J., Purwoko, A. A. 2016. Optimasi Sifat Inhibitor Korosi Senyawa Thiaamida Pirazolindol Berdasarkan Teori Fungsional Kerapatan. J. Pijar MIPA, 11 (1), 22-27.
Hassani, A. A. E., Adnani, Z. E., Benjelloun, A. T., Sfaira, M., Benzakour, M., Mcharfi, M., Hammouti, B., Emran, K. M. 2019. Dft theoretical study of 5 (4 R phenyl) 1h tetrazole (R = H; OCH3; CH3; Cl) as corrosion inhibitors for mild steel in hydrochloric acid. Metals and Materials International. 26, 1725–1733.
Hsissou, R., About, S., Seghiri, R., Rehioui, M., Berisha, A., Erramli, H., Assouag, M., Elharfiet, A. 2020. Evaluation of corrosion inhibition performance of phosphorus polymer for carbon steel in [1 M] HCl: Computational studies (DFT, MC and MD simulations). J. Matter Res Technol., 9 (3), 2691-2703.
Ichchou, I., Larabi, L., Rouabhi, H., Harek, Y., Fellah, A. 2019. Electrochemical evaluation and DFT calculations of aromatic sulfonohydrazides as corrosion inhibitors for XC38 carbon steel in acidic media. Journal of Molecular Structure, 1198 : 126898.
Koch, G., Varney, J., Thompson, N., Moghissi O., Gould, M., Payer, J. 2016. International measures of prevention, application, and economics of corrosion technologies study. NACE Int., 1–216.
Kumar, C. B. P., Prashanth, M. K., Mohana, K. N., Jagadeesha, M. B., Raghu, M. S., Lokanath, N. K., Mahesha, Kumar, K. Y. 2020. Protection of mild steel corrosion by three new quinazoline derivatives: experimental and dft studies. Surfaces and Interfaces, 18, 100446.
Lashgari, S. M., Bahllakeh, G., Ramezanzadeh, B. 2021. Detailed theoretical DFT computation/molecular simulation and electrochemical explorations of Thymus vulgaris leave extract for effective mild-steel corrosion retardation in HCl solution. Journal of Molecular Liquids, 335, 115897.
Majd, M. T., Asaldoust, S., Bahlakeh, G., Ramezanzadeh, B., Ramezanzadeh, M. 2019. Green method of carbon steel effective corrosion mitigation in 1 M HCl medium protected by Primula vulgaris flower aqueous extract via experimental, atomic-level MC/MD simulation and electronic-level DFT theoretical elucidation. Journal of Molecular Liquids, 284:658-674.
Marni, L. G., Emriadi, E., Syukri, S., Imelda, I. 2019. Mempelajari inhibisi korosi senyawa khellin dan visnagin pada atom besi menggunakan metode DFT (density functional theory). Jurnal Litbang Industri, 9 (2), 111.
Marzorati, S., Verotta, L., Trasatti, A. P. 2019. Green Corrosion Inhibitors from Natural Sources and Biomass Wastes. Molecules, 24 (48).
Mobin, M. & Rizvi, M. 2017. Polysaccharide from Plantago as a green corrosion inhibitor for carbon steel in 1 M HCl solution. Carbohydrate Polymers, 160, 172-183.
Mobin, M., Basik, M., Aslam, J. 2019. Pineapple stem extract (Bromelain) as an environmental friendly novel corrosion inhibitor for low carbon steel in 1 M HCl. Measurement, 134, 595-605.
Njoku, D. I., Li, Y., Lgaz, H., Oguzie, E. E. 2018. Dispersive adsorption of Xylopia aethiopica constituents on carbon steel in acid-chloride medium: A combined experimental and theoretical approach. J. Mol. Liq., 249, 371–388.
Popoola, L. 2019. Organic green corrosion inhibitors (OGCIs): a critical review. Corros Rev., 2 (37).
Pramudita, M., Sukirno, Nasikin, M. 2018. Rice Husk Extracts Ability to Reduce the Corrosion Rate of Mild Steel. International Journal of Chemical Engineering and Applications, 9 (4).
Sastri, V. S. 2011. Green corrosion inhibitors: theory and practice. John Wiley & Sons, Inc.
Salmasifar, A., Edraki, M., Alibakhshi, E., Ramezanzadeh, B., Bahlakeh, G. 2021. Combined electrochemical/surface investigations and computer modeling of the aquatic Artichoke extract molecules corrosion inhibition properties on the mild steel surface immersed in the acidic medium. Journal of Molecular Liquids, 327, 114856.
Sedik, A., Lerari, D., Salci, A., Athmani, S., Bachari, K., Gecibesler, I. H., Solmaz, R. 2020. Dardagan fruit extract as eco-friendly corrosion inhibitor for mild steel in 1 M HCl: Electrochemical and surface morphological studies. Journal of the Taiwan Institute of Chemical Engineers, 22 (48).
Shahini, M. H., Keramatinia, M., Ramezanzadeh, M., Ramezanzadeh, B., Bahlakeh, G. 2021. Combined atomic-scale/DFT-theoretical simulations & electrochemical assessments of the chamomile flower extract as a green corrosion inhibitor for mild steel in HCl solution. Journal of Molecular Liquids, 342, 117570.
Singh, A., Ansari, K. R., Quraishi, M. A., Kaya, S. 2020. Theoretically and experimentally exploring the corrosion inhibition of N80 steel by pyrazol derivatives in simulated acidizing environment. Journal of Molecular Structure, 1206, 127685.
Stiadi, Y., Arief, S., Hermansyah, A., Efdi, M. 2019. Ihibisi korosi baja ringan menggunakan bahan alami dalam medium asam klorida: review. Jurnal Riset Kimia, 10 (1).
Tuzun, B. 2019. Investigation of benzimidazole derivates as corrosion inhibitor by DFT. Cumhuriyet Sci. J., 40, 396–405.
Veedu, K. K., Kalarikkal, T. P., Jayakumar, N., Gopalan, N. K. 2019. Anticorrosive Performance of Mangifera indica L. Leaf Extract-Based Hybrid Coating on Steel. ACS Omega, 4, 10176–10184.
Verma, C., Quraishi, M. A., Ebenso, E. E., Bahadur, I. 2018. A green and sustainable approach for mild steel acidic corrosion inhibition using leaves extract: experimental and DFT studies. Journal of Bio and Tribo-Corrosion, 4, 33.
Vorobyova, V. & Skiba, M. 2020. Apricot pomace extract as a natural corrosion inhibitor of mild steel corrosion in 0.5 m nacl solution: a combined experimental and theoretical approach. Journal of Chemical Technology and Metallurgy, 1 (55).
Zhao, H., Qi, Na., Li, Y. 2019. Interaction between polysaccharide monomer and SiO2/Al2O3/CaCO3 surfaces: A DFT theoretical study. Applied Surface Science, 466, 607–614.