DFT Approach in Corrosion Research

Authors : Goncagül Aksaray, Mehmet Erman Mert, Başak Doğru Mert

Pages : 472-489

Doi:10.47495/okufbed.1496339

View : 52 | Download : 56

Publication Date : 2025-01-17

Article Type : Review Paper

Abstract :Corrosion, degradation of materials due to environmental chemical reactions, poses significant challenges across various industries. This study emphasized the importance of Density Functional Theory (DFT) in understanding corrosion mechanisms and developing effective corrosion inhibitors. The role molecules were 1,2-dihydroxybenzene, m-guaiacol, and catechin, which were investigated via DFT analysis in order to determine their corrosion inhibition performance. Key parameters, including the energy gap (∆E), absolute electronegativity (χ), hardness (ɳ), softness (δ), and dipole moment, were analyzed to investigate their efficiency. Catechin, with its lowest ∆E, demonstrated enhanced electron-donating capabilities, indicating high inhibition performance. Additionally, electrochemical impedance spectroscopy confirmed corrosion protection efficiency for these compounds. Despite the limitations of DFT, such as computational demands and the need for accurate exchange-correlation functionals, advancements in computational methodologies and integration with experimental data can enhance its predictive power. This study highlights the importance of DFT in guiding the design of corrosion-resistant materials and emphasizes the need for interdisciplinary collaboration to refine theoretical models and validate predictions.
Keywords : Korozyon, İnhibisyon, DFT