@article{article_1601009, title={A theoretical investigation of the effect of some compounds on the corrosion of aluminium}, journal={ADÜ Fen ve Mühendislik Bilimleri Dergisi}, volume={2}, pages={7–13}, year={2025}, author={Minareci, Süleyman and Gece, Gökhan}, keywords={korozyon inhibitörü, alüminyum, DFT, tuzlu ortam}, abstract={In the aviation industry, corrosion is a very important form of damage. Aluminium alloys are a good choice for aircraft wings and various construction materials due to their higher damage tolerance and longer durability. In this study, the effects of Na2CrO4, CeCl3, SrCrO4, C7H5NaO2 compounds were examined theoretically by density functional theory (DFT) method as inhibitors of aluminium corrosion in 0.1 M NaCl environment. Several quantum chemical parameters such as EHOMO, ELUMO, ΔE, dipole moment (μ), electronegativity (χ), global hardness (𝜂), and electrophilicity index (ω) were calculated. The comparison of theoretical data and experimental results showed that there is no direct correlation between the inhibition properties and the electronic structure parameters for the compounds. However, computational findings obtained in the presence of a NaCl compound revealed that Na2CrO4 is the best inhibitor among the others which is also consistent with the experimental findings.}, number={1}, publisher={Aydın Adnan Menderes Üniversitesi}