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    Electrochemical and computational investigations of the Thysanolaena latifolia leaves extract: An eco-benign solution for the corrosion mitigation of mild steel
    (Elsevier, 2023) Thakur, Abhinay; Kumar, Ashish; Kaya, Savas; Benhiba, Fouad; Sharma, Shveta; Ganjoo, Richika; Assad, Humira
    The development of eco-benign corrosion inhibitors is gaining increased attention due to the non -biodegradability and toxic effects of conventional inhibitors. In this study, the anti-corrosive efficacy of Thysa-nolaena latifolia leaves extract (TLLE) has been evaluated on mild steel in an acidic solution (0.5 M HCl) by employing various approaches including gravimetric assessment, electrochemical measurements, scanning electron microscopy and energy dispersive X-ray spectroscopy. The outcomes demonstrated that with the increased concentration of TLLE from 50 ppm to 1000 ppm, the inhibition efficiency (IE%) elevated up to 93.90 % and the corrosion rate decreased significantly from 2.513 mm/yr to 0.203 mm/yr at 298 K. Moreover, it was revealed that at a higher concentration (1000 ppm), the Rp values increased from 30.784 ohm to 157.83 ohm with an Rct in value of 159.627 ohm cm2 suggesting the defensive film formation by TLLE molecules over the metallic surface. The quantum chemical analytics further underpinned the empirical findings, showing a high Delta E(eV) value of 0.239 and interaction and binding energies of-995.45 and 995.45 for TLLE molecules upon Fe (110) substrate. The findings indicate that TLLE has a promising prospect as an eco-benign and efficient inhibitor for preventing the corrosion of mild steel in corrosive environments.
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    Performance of curing epoxy resin as potential anticorrosive coating for carbon steel in 3.5% NaCl medium: Combining experimental and computational approaches
    (Elsevier, 2021) Hsissou, Rachid; Benhiba, Fouad; Echihi, Siham; Benzidia, Bouchra; Cherrouf, Sghir; Haldhar, Rajesh; Alvi, Parvez Ahmad
    Triglycidyl ether triethoxy triazine (TGETET) epoxy resin cured by 1.6-diaminohexane (TGETET/DAH) and 4.4diaminodiphenyl methane (TGETET/DDM) was investigated as potential anticorrosive coating for carbon steel in sodium chloride medium. Polarization curves (PC) and electrochemical impedance spectroscopy (EIS) results displayed the protective efficiency of TGETET/DDM is higher than that of TGETET/DAH in 3.5 %NaCl medium. SEM data showed that both TGETET/DAH and TGETET/DDM could be significantly stopped the chloride ions attack due to adhesion between the protective layer formed on CS coated. Chemical reactivity tendency of TGETET/DAH and TGETET/DDM compounds were evaluated using global quantum chemical descriptors (GQCDs) and molecular dynamics simulation (MDs).