Ayuba Abdullahi Muhammed; Fater Iorhuna; Thomas Aondofa Nyijime; Hussein Muhammedjamiu; Musa Sani
Abstract
The corrosion inhibition properties of naphthalene derivatives, including 4-Amino-naphthalene-1-ol (4ANO), Naphthalene-4-diamine (N4D), 4-Amino-naphthalene-1-carboxylic acid (4ANC), ...
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The corrosion inhibition properties of naphthalene derivatives, including 4-Amino-naphthalene-1-ol (4ANO), Naphthalene-4-diamine (N4D), 4-Amino-naphthalene-1-carboxylic acid (4ANC), 4-Amino-2H-naphthalene-1-one (4AHN), and 4-Amino-2H-naphthalene-1-thione (4AHT), were investigated on the Fe (111) surface. Computational methods, including density functional theory (DFT), were employed to evaluate various quantum parameters such as Fukui function, binding energy, and electronic properties including energy gap (ΔE), EHOMO, ELUMO, ionization energy (IE), electron affinity (AE), global hardness (η), softness (σ), number of electrons transferred (ΔN), global electrophilicity index (ω), electronegativity (χ), ΔEBack-donation, and electron-donating (ω-) and accepting (ω+) powers. The results revealed significant variations in the corrosion inhibition effectiveness among the studied naphthalene derivatives. 4-Amino-naphthalene-1-ol (4ANO) exhibited strong corrosion inhibition properties, attributed to its favourable interaction with the Fe (111) surface, as indicated by high binding energy and favourable quantum parameters. Naphthalene-4-diamine (N4D) and 4-Amino-naphthalene-1-carboxylic acid (4ANC) also showed promising corrosion inhibition capabilities, although to a lesser extent compared to 4ANO. However, 4-Amino-2H-naphthalene-1-one (4AHN) and 4-Amino-2H-naphthalene-1-thione (4AHT) displayed relatively weaker inhibition effects. Overall, this study provides valuable insights into the corrosion inhibition mechanisms of naphthalene derivatives on Fe (111) surfaces, offering guidance for the design and optimization of corrosion inhibitors for practical applications in metal protection and corrosion control.
