Millettia aboensis leaves extract as eco-friendly corrosion inhibitor for mild steel in acidizing solution: From experimental to molecular level prediction

The development of environmentally friendly corrosion inhibitors is becoming more popular since conventional inhibitors are poisonous and non-biodegradable. The anti-corrosive effectiveness of Millettia aboensis leaves extract (MALE) has been assessed in this study using several methods, such as electrochemical measurements, X-ray Photoelectron spectroscopy and scanning electron microscopy on mild steel in acidic solution. Gas chromatography-mass spectrometry (GC-MS) analysis was combined with qualitative and quantitative phytochemical analysis to identify the phytochemicals linked to the activity of the Millettia aboensis extracts and identified key phytoconstituents such as Hexanedioic acid, Phenol derivatives, Octadecanoic acid, and Linolenic acid, which play significant roles in the extract's inhibitory performance. The results showed that the inhibition efficiency (IE%) improved to 88.6 % with the addition of inhibitor concentration from 0.1 g/L to 3.0 g/L and that the corrosion rate drastically reduced from 56.91 mpy to 16.09 mpy. Furthermore, at a greater concentration (3.0 g/L), the R ct values rose from 61.42 Ω cm 2 to 176.3 Ω cm 2 thus, indicating that the inhibitor molecules were forming a protective film over the metallic surface. Scanning Electron Microscopy (SEM) provided visual evidence of surface morphology, revealing a smoother surface in the presence of the inhibitor, indicative of the protective film formed by the adsorption of organic molecules onto the steel surface. Theoretical calculations using the ωB97XD functional and def2svp basis set further supported the experimental findings, showing that the protonated form of C 21 H 36 O 4 exhibited the highest interaction energy, correlating with its superior inhibition efficiency on the metal surface. • Millettia aboensis extracts shows maximum inhibition efficiency of 88.6 %. • A mixed-type inhibition was observed for Millettia aboensis extracts. • DFT/MD simulations shows interaction between the molecule and Fe surface. • Surface analysis confirms the presence of inhibitor molecules on the Fe surface.