Exploring 4-Aminonaphthalene Derivatives for Corrosion Inhibition through Density Functional Theory and Simulation on Iron Surface

Muhammed, Ayuba Abdullahi; Iorhuna, Fater; Nyijime, Thomas Aondofa; Muhammedjamiu, Hussein; Sani, Musa

doi:10.48309/jeires.2024.449521.1113

Articles in Press

Document Type : Original Research Article

Authors

¹ Department of Pure and Industrial Chemistry, Bayero University Kano, Nigeria

² Department of Chemistry, Joseph Saawuan Tarka University Makurdi, Benue State, Nigeria

10.48309/jeires.2024.449521.1113

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), 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), ΔE_{Back-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.

Keywords

Main Subjects

Envirentmentally Problems

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Journal of Engineering in Industrial Research

Exploring 4-Aminonaphthalene Derivatives for Corrosion Inhibition through Density Functional Theory and Simulation on Iron Surface

References

References

Articles in Press, Accepted Manuscript
Available Online from 23 April 2024

Exploring 4-Aminonaphthalene Derivatives for Corrosion Inhibition through Density Functional Theory and Simulation on Iron Surface

References

References

Articles in Press, Accepted Manuscript Available Online from 23 April 2024

Articles in Press, Accepted Manuscript
Available Online from 23 April 2024