Unraveling charge separation and reaction pathways in the photo-degradation of emerging contaminants over interface-engineered dual S-scheme heterojunction photocatalysts: Experimental and theoretical insights


Chawla A., Sonu S., Raizada P., Dang K. D., Dinh D. A., Ahamad T., ...Daha Fazla

Surfaces and Interfaces, cilt.80, 2026 (SCI-Expanded, Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 80
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1016/j.surfin.2025.108206
  • Dergi Adı: Surfaces and Interfaces
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: BiOX, Carbamazepine (CBZ) degradation, g-C3N4, Oxygen vacancies (OVs), S-scheme heterojunction
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

Rational interface and defect engineering have emerged as powerful strategies to address the intrinsic limitations of photocatalysts in energy and environmental applications. In this study, oxygen-vacancy-rich BiOX ( X = Cl, Br) nanoflakes were synthesized and coupled with g -C3N4 through a facile ethylene glycol-assisted solvothermal method to construct a ternary BiOvCl/BiOvBr@ g -C3N4 heterojunction. Oxygen vacancies significantly modified the electronic structure, narrowed the bandgap, and extended visible-light absorption, improving charge carrier separation and utilization. A dual S-scheme charge transfer pathway was established within the ternary heterojunction, effectively preserving strong redox potentials while minimizing electron-hole recombination. The optimized BiOvCl/BiOvBr@ g -C3N4 heterojunction achieved remarkable photocatalytic degradation of carbamazepine (96.27 % removal within 90 min under simulated solar light), outperforming binary and pristine components. Density functional theory (DFT) calculations revealed that oxygen vacancies introduced mid-gap states and facilitated directional charge migration across interfaces, while liquid chromatography-mass spectrometry (LC-MS) identified reactive intermediates and clarified the degradation pathway. The synergy between vacancy-induced band modulation and dual S-scheme heterojunction engineering underscores the pivotal role of defect-interface coupling in enhancing photocatalytic efficiency. This study provides new insights into the rational design of oxygen-defective, multicomponent photocatalysts and establishes a versatile platform for developing next-generation materials for antibiotic degradation and broader solar-driven environmental remediation.