The investigation of protection efficiency of some environmentally friendly inhibitors - A DFT study

Year 2021, Volume: 4 Issue: 2, 1 - 11, 30.12.2021

Mehmet Erman Mert , Başak Doğru Mert

Abstract

The quantum characteristics and protection efficiency against corrosion of some environmentally friendly inhibitor molecules were determined theoretically. For this purpose, Gossypo, Gallocatechin, Glabridin, Vitamin C, Alanine, Glycine, Glutamic acid, Camphor, Alpha pinene and 1,8-cineole were investigated. The Density Functional Theory (DFT) was operated with the level of B3LYP/6-31G basis set by using Gaussian 03 program package. Results were presented for optimized molecules. According to obtained data, electronegative atoms in molecule backbone (such as N, O) and multiple bonds retard corrosion reactions via active adsorption centers. As a result of molecular adsorption which is occurred most likely physically, the inhibitor molecules are displaced with water molecules. The charged species may accumulate on the first inhibitor layer with the help of positively charged locations and may form bridges, most likely as a result of the protonated substituent of the molecule attracting other inhibitor molecules through the interaction between the negative atoms, resulting in multilayer accumulation on the surface.

Keywords

Corrosion, DFT, Green inhibitor

Bazı çevre dostu inhibitörlerin koruma etkinliğinin araştırılması - DFT çalışması

Abstract

Bazı çevre dostu inhibitör moleküllerin kuantum özellikleri ve korozyona karşı koruma etkinliği teorik olarak belirlenmiştir. Bu amaçla Gosipol, Gallokateşin, Glabridin, C Vitamini, Alanin, Glisin, Glutamik asit, Kafur, a-Pinen, ve 1,8-Sineol incelenmiştir. Yoğunluk Fonksiyonel Teorisi (DFT), Gaussian 03 program paketi kullanılarak B3LYP/6-31G temel baz seti düzeyinde çalıştırılmıştır. Optimize edilmiş moleküller için sonuçlar sunulmuştur. Elde edilen verilere göre molekül yapısındaki elektronegatif atomlar (N, O gibi) ve çoklu bağlar aktif adsorpsiyon merkezleri aracılığıyla korozyon reaksiyonlarını geciktirir. Büyük olasılıkla fiziksel olarak meydana gelen moleküler adsorpsiyon sonucunda inhibitör molekülleri su molekülleri ile yer değiştirir. Yüklü türler, pozitif yüklü konumların yardımıyla birinci inhibitör tabakası üzerinde birikebilir ve büyük olasılıkla molekülün protonlanmış sübstitüentinin negatif atomlar arasındaki etkileşim yoluyla diğer inhibitör molekülleri çekmesinin bir sonucu olarak köprüler oluşturabilir, bu durum yüzeyde çok katmanlı birikime neden olur.

Keywords

Korozyon, DFT, Yeşil inhibitör

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