期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2018
卷号：9
期号：11
页码：3026-3034
出版社：University of Mohammed Premier Oujda
摘要：Corrosion inhibition mechanism of three hydroxycarboxylic acids including tartaric,citric and malic acids on aluminium (1 1 0) surface was investigated by quantumchemical calculation and molecular dynamics simulation. Quantum chemicalparameters such as EHOMO, ELUMO, energy gap (ΔE), dipole moment (μ),electronegativity (χ), global hardness (η) and fraction of electron transfers from theinhibitor molecule to the aluminium surface (ΔN) have been studied to investigate theirrelative corrosion inhibition performances. Local reactive sites parameters of the studiedmolecules have been analyzed through Fukui indices. Moreover, adsorption behaviourof the inhibitor molecules on Al (1 1 0) surface have also been analyzed usingmolecular dynamics simulation. The binding strength of the concerned inhibitormolecules on aluminium surface follows the order citric acid>malic acid>tartaric acidwhich is in good agreement with the experimentally determined inhibition efficiencies.In view of the above, our approach will be helpful for quick Quantum chemicalcalculations and Molecular dynamics simulation prediction of a potential inhibitor froma lot of similar inhibitors and subsequently in their rational designed synthesis forcorrosion inhibition application following a wet chemical synthetic route.
