A theoretical and experimental investigation using a multi-criteria decision-making approach to investigate the use of oak cupule biomass as a sustainable corrosion inhibitor for mild steel in acidic solution
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Date
2025-08
Authors
Şişmanoğlu, Sedef
Mert, Mehmet Erman
Doğru Mert, Başak
Abdulvahitoğlu, Adnan
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
This study investigates adsorption mechanism and inhibition efficiency of oak cupule (OC) biomass on mild steel (MS) corrosion in an acidic medium through quantum chemical calculations and electrochemical analysis. The chemical composition of OC was characterized using FTIR-ATR, mass spectrometry, and UV–Vis spectroscopy. Electrochemical impedance spectroscopy was conducted at varying inhibitor concentrations, complemented by surface morphology analysis via SEM and contact angle measurements after 168 h of immersion. At 250 ppm, the inhibition efficiency reached 92.5 %, attributed to the presence of tannins and polyphenolic compounds. Adsorption followed the Langmuir isotherm, with an equilibrium constant of 2.36 L mg−1 and a Gibbs free energy change of −12.08 kJ mol−1. Contact angle measurements indicated increased hydrophobicity due to the formation of protective layer. Potential of zero charge (PZC) analysis confirmed electrostatic interactions between OC molecules and the positively charged MS surface in 0.5 M HCl. Molecular insights were obtained using Density Functional Theory (DFT) with the B3LYP/6–311++G(d,p) method, revealing electronic properties such as frontier molecular orbital energies, energy gap and atomic charges. The optimum result was determined by analyzing the experimental findings at different inhibitor concentrations and different durations using Multi Criteria Decision Making (MCDM) methods. It was found that scenario S5 provided the optimum result.
Description
Science Citation Index Expanded (SCI-EXPANDED)
Keywords
Oak cupule , Green inhibitor , Corrosion , DFTM , CDM
Citation
Şişmanoğlu, S., Mert, M.E., Doğru Mert, B. & Abdulvahitoğlu, A. (2025). A theoretical and experimental investigation using a multi-criteria decision-making approach to investigate the use of oak cupule biomass as a sustainable corrosion inhibitor for mild steel in acidic solution. Materials Chemistry and Physics, 347, 1-15. https://doi.org/10.1016/j.matchemphys.2025.131504
