Experimental and theoretical studies have been carried for testing the mangosteen peel extract as a green corrosion inhibitor. The gravimetric technique was applied for experimental studies, supported by theoretical studies utilizing density functional theory, ab initio, and Monte Carlo simulation studies. The adsorption study showed that its activation energy was less than 80 kJ.mol−1, and Gibbs free energy was less than 20 kJ.mol−1, which showed that the physical adsorption had occurred. The adsorption occurs spontaneously, form heterogeneous and multilayer layers based on the Freundlich isotherm adsorption equation. The corrosion rate decreases with increasing concentrations; on the contrary, the corrosion rate increases with increasing temperature. The maximum efficiency of corrosion inhibition is 76.68 % at 500 ppm and 308 K. The theoretical studieswere conducted to predict which mangosteen constituents play the most dominant role in inhibiting corrosion. Quantum parameters indicate that gartanine plays the most dominant role in inhibiting corrosion among the inhibitors. The Monte Carlo simulation study shows that the inhibitors can be adsorbed on the metal surface through heteroatom groups and back bonding with metal-cantered orbitals. It also confirms that gartanine plays the most dominant substance in inhibiting mild steel corrosion.

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