Computational and Experimental Evaluation of Inhibition Potential of a New Ecologically Friendly Inhibitor Leaves of Date Palm (Phoenix dactylifera L.) for Aluminium Corrosion in an Acidic Media

Abstract

PDL (Phoenix dactylifera leaves) is widely spread in Iraq and is known to be rich in phytochemicals as flavonoids, saponins, tannins, glycosides, oils, and lipids. The effect of PDL extract in reducing the corrosion of Aluminium in 1 M HCl solution using a weight loss technique, and computational chemistry calculations were investigated in this study. The study carried out at different temperatures (20, 30, 40, and 50) in the presence of plant extract and the absence of extract. A number of parameters were included to be detected in this study according to the density functional theory (DFT)/P3LYP/6-311G, including the highest occupied molecular orbital EHOMO, the lowest unoccupied molecular orbital ELUMO, energy gap Δ E , softness S , hardness η , dipole moment μ , electronegativity χ , electrophilicity ω , inhibitor-metal interaction energy ∆ ψ , and electrons transferred fraction Δ N . Two adsorption isotherms were used to explain inhibitor adsorption behavior. Two adsorption isotherms were used to explain inhibitor adsorption behavior, the Freundlich adsorption isotherm and the Langmuir adsorption isotherm, the Freundlich adsorption isotherm was discovered to be followed by the inhibitor with correlation coefficient values ranging from 0.98 to 0.94 with temperature increased from 20 to 50 degrees Celsius. The adsorption mechanism includes a physical adsorption process. The results showed that with the increment of the inhibitors concentration, there was an improvement of the inhibition efficiency. The most outstanding inhibitor efficiency was 97.7% at 10 mL/L inhibitor concentration.