Dual Thioamide-Functionalized Molecular Design for Superior Copper Corrosion Inhibition in Sulfuric Acid: An Integrated RSM, DFT, and Surface Characterization Study
Protection of Metals and Physical Chemistry of Surfaces, cilt.62, sa.3, ss.659-675, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 62 Sayı: 3
- Basım Tarihi: 2026
- Doi Numarası: 10.1134/s2070205126700425
- Dergi Adı: Protection of Metals and Physical Chemistry of Surfaces
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, Compendex, INSPEC, Academic Search Ultimate (EBSCO), Engineering Source (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Sayfa Sayıları: ss.659-675
- Anahtar Kelimeler: adsorption mechanism, thioamide inhibitor, copper corrosion, sulfuric acid, density functional theory (DFT), SEM-EDX, Response surface methodology (RSM)
- Marmara Üniversitesi Adresli: Evet
Özet
Abstract: A dual-thioamide molecular design is demonstrated to achieve superior copper corrosion inhibition in 0.5 M H2SO4. The synthesized bis-functionalized inhibitor BTHC exhibits exceptional performance, achieving a record 98.5% inhibition efficiency as optimized by response surface methodology (RSM), significantly surpassing its mono-functionalized analogue MTHC (85.8%). Notably, RSM models for BTHC show near-perfect predictability (R2 = Q2 = 1.000) and identify a robust operational window, where the inhibitor maintains >95% efficiency at a moderate 50.5 µM concentration. Thermodynamic analysis confirmed a spontaneous, exothermic chemisorption process for both inhibitors, with BTHC exhibiting consistently higher adsorption constants and a more negative adsorption enthalpy (−39.36 vs. −24.40 kJ mol–1), indicating stronger interfacial interactions and enhanced adsorption stability. Density functional theory (DFT) calculations rationalize this enhancement, showing BTHC possesses a narrower HOMO–LUMO gap (4.01 vs. 4.10 eV) and an electronic structure that favors charge transfer. Critically, its dual-anchoring thioamide groups facilitate multidentate coordination, promoting extended surface coverage. This mechanism is directly validated by SEM-EDX analysis, which reveals BTHC forms a compact, coherent film that effectively suppresses corrosive product formation. The integrated methodology establishes a definitive structure-activity relationship, proving that bis-thioamide functionalization offers a validated blueprint for designing high-performance copper corrosion inhibitors.