Multi techniques examination of sulfonamide heterocyclic analogues as some corrosion inhibitors for carbon steel in 1M HCl environment: Integrating DFT, RDF, and MD approaches
Journal of Molecular Structure, cilt.1378, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 1378
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.molstruc.2026.147182
- Dergi Adı: Journal of Molecular Structure
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO)
- Anahtar Kelimeler: AFM/SEM/EDS, corrosion inhibition, carbon steel, DFT/MD, EIS/PDP, Sulfonamide derivatives
- Sivas Cumhuriyet Üniversitesi Adresli: Evet
Özet
In this study, the anticorrosion activity of two new benzimidazole derivatives containing a sulfonamide group—namely, 1-tosyl-1H-benzo[d]imidazole (S1) and 2-ethyl -1-tosyl-1H-benzo[d]imidazole (S2), was evaluated for the first time as corrosion inhibitors for carbon steel in a 1 M HCl solution. The originality of this work lies in the evaluation of their inhibitory effectiveness was made via potentiodynamic polarization measurements (PDP) and electrochemical impedance spectroscopy (EIS), as well as a temperature effect study. Moreover, theoretical methods, such as density functional theory (DFT) and molecular dynamics (MD) simulation, were applied in order to get additional insights into the adsorption properties and inhibition process of the studied compounds. As a result, both investigated compounds have proved their considerable anti-corrosive activity against carbon steel. The inhibitor S2 present the highest inhibition efficiency of 91.61% (PDP) and 91.42% (EIS) compared to the S1 89.48% (PDP) and 89.18% (EIS), respectively. PDP curves indicated enhanced inhibitory effects and confirming that the studied inhibitors act as some mixed mechanism types. AFM, SEM and EDS analyses revealed that the CS surface was protected after the addition of S1 and S2 to the corrosive environment. This comprehensive investigation demonstrated that some heterocyclic inhibitors effectively inhibit CS in acidic environment, emphasize the potential of sulfonamide heterocyclic derivatives for industrial applications, reducing the corrosion inhibition. The DFT and MD data support the experimental inhibition efficiency ranking.