Electrochemical and DFT studies of Terminalia bellerica fruit extract as an eco-friendly inhibitor for the corrosion of steel

Abstract

AbstractIt is well known that metal corrosion causes serious economy losses worldwide. One of the most effective ways to prevent corrosion is the continuous development of high-efficient and environment-friendly corrosion inhibitors. Among the widely used organic and inorganic corrosion inhibitors, plant extracts are top candidates due to their nontoxic nature. The present study reports a novel application of the methanolic extract of Terminalia bellerica fruits as an environment friendly corrosion inhibitor for steel in sulphuric acid medium. The phytochemicals of the extract, namely Ellagic, Gallic, and Malic acids, play a key role of the anti-corrosive behavior of the extract. The corrosion prevention activity was studied on the steel in 1 M H2SO4 using a variety of approaches including weight loss analysis (WL), scanning electron microscope (SEM), electrochemical impedance spectroscopy (EIS), density functional theory (DFT), natural bond orbital analysis (NBO), Fukui function and Monte Carlo simulations (MC). In 1 M H2SO4 solution, the maximum electrochemical inhibition efficiency of 91.79% was observed at 4000 mg/L concentration of the extract. The NBO analysis showed that the charge density of the double bonds and the oxygen atoms of carbonyl and hydroxyl groups of the phytochemicals lies on the top of the natural bond orbitals which promotes the anticorrosive properties of the investigated inhibitors. The surface coverage of steel was validated by SEM measurements. According to DFT studies, numerous nucleophilic regions were present in the active phytochemical constituents of the inhibitor, demonstrating their favorable nucleophilicity. The computed electronic structure of the phytochemicals revealed band gaps of 4.813, 5.444, and 7.562 eV for Ellagic, Gallic, and Malic acids respectively suggesting effective metal-inhibitor interactions. A good correlation between experimental and theoretical findings was addressed.