A theoretical investigation of the effect of some compounds on the corrosion of aluminium

Year 2025, Volume: 2 Issue: 1, 7 - 13, 01.07.2025

Süleyman Minareci Gökhan Gece

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.

Keywords

corrosion inhibitor, aluminium, DFT, saline medium

Bazı bileşiklerin alüminyumun korozyonuna olan etkisinin teorik olarak incelenmesi

Abstract

Havacılık endüstrisinde korozyon çok önemli bir hasar şeklidir. Alüminyum alaşımları, daha yüksek hasar toleransları ve daha uzun dayanıklılıkları nedeniyle uçak kanatları ve çeşitli yapı malzemeleri için iyi bir seçimdir. Bu çalışmada, Na2CrO4, CeCl3, SrCrO4, C7H5NaO2 bileşiklerinin 0,1 M NaCl ortamında alüminyum korozyonunun inhibitörleri olarak etkileri teorik olarak yoğunluk fonksiyonel teorisi (DFT) yöntemi ile incelenmiştir. EHOMO, ELUMO, ΔE, dipol momenti (μ), elektronegatiflik (χ), global sertlik (𝜂) ve elektrofilisite indeksi (ω) gibi çeşitli kuantum kimyasal parametreleri hesaplanmıştır. Teorik veriler ve deneysel sonuçların karşılaştırılması, bileşikler için inhibisyon özellikleri ile elektronik yapı parametreleri arasında doğrudan bir korelasyon olmadığını göstermiştir. Bununla birlikte, bir NaCl bileşiğinin varlığında elde edilen hesaplamalı bulgular, Na2CrO4'ün diğerleri arasında en iyi inhibitör olduğunu ortaya koymuştur ve bu da deneysel bulgularla tutarlıdır.

Keywords

korozyon inhibitörü, alüminyum, DFT, tuzlu ortam

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