Autors: B. El-yaqub, S. O. Okeniyi, P. E. Omale, O. O. Okeniyi
Date: Dec 02, 2020
Abstract The plant extracts are biodegradable, eco-friendly, cheap, readily available, non-toxic and easily assessable source of material which can be used as corrosion inhibitor for Aluminium Alloy in acidic medium. The effect of the plant was investigated by theoretical method. Highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), dipole moment, ionization energy, electron affinity, electronegativity, chemical potential, global hardness, mulliken charges on heteroatoms were calculated and interpreted. Quantum chemical calculations revealed the adsorption of molecules onto the surface of the Alloy. Key words: Aluminium Alloy, corrosion inhibition, plant extracts, quantum chemical calculations.