DFT Approach in Corrosion Research

Year 2025, Volume: 8 Issue: 1, 472 - 489, 17.01.2025

Goncagül Aksaray , Mehmet Erman Mert , Başak Doğru Mert

https://doi.org/10.47495/okufbed.1496339

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

Corrosion, Inhibition, DFT

Korozyon Araştırmalarında DFT Yaklaşımı

Abstract

Korozyon, çevresel kimyasal reaksiyonlarla malzemelerin bozulması nedeniyle çeşitli endüstrilerde önemli zorluklar doğurmaktadır. Bu çalışma, korozyon mekanizmalarının anlaşılmasında ve etkili korozyon inhibitörlerinin geliştirilmesinde Yoğunluk Fonksiyonel Teorisinin (DFT) önemini vurgulamıştır. Rol molekülleri, korozyon önleme performanslarını belirlemek amacıyla DFT analizi yoluyla araştırılan 1,2-dihidroksibenzen, m-guaiakol ve kateşindir. Enerji aralığı (∆E), mutlak elektronegatiflik (χ), sertlik (ɳ), yumuşaklık (δ) ve dipol momenti dahil olmak üzere temel parametreler, verimliliklerini araştırmak için analiz edildi. Kateşin, en düşük ∆E'si ile, yüksek inhibisyon performansına işaret eden gelişmiş elektron bağışlama yetenekleri sergiledi. Kateşin, en düşük ∆E'si ile, yüksek inhibisyon performansına işaret eden gelişmiş elektron verme yetenekleri sergiledi. Ek olarak, Elektrokimyasal Impedans Spektroskopisi bu bileşiklerin korozyona karşı koruma verimliliğini doğruladı. DFT'nin hesaplama talepleri ve doğru değişim-korelasyon fonksiyonlarına duyulan ihtiyaç gibi sınırlamalarına rağmen, hesaplama metodolojilerindeki ilerlemeler ve deneysel verilerle entegrasyon, tahmin gücünü arttırabilir. Bu çalışma, korozyona dayanıklı malzemelerin tasarımına rehberlik etmede DFT'nin önemini vurgulamakta ve teorik modelleri geliştirmek ve tahminleri doğrulamak için disiplinler arası işbirliğine duyulan ihtiyacı vurgulamaktadır.

Keywords

Korozyon, İnhibisyon, DFT

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