UV-driven photocatalytic activity of ZnO nanoparticles: Experimental investigation, DFT, and molecular docking analysis
Physica B: Condensed Matter, cilt.740, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 740
- Basım Tarihi: 2026
- Doi Numarası: 10.1016/j.physb.2026.419037
- Dergi Adı: Physica B: Condensed Matter
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, INSPEC
- Anahtar Kelimeler: DFT analysis, Molecular docking, Nanocrystalline ZnO, Organic pollutant degradation, Photocatalyst
- Bilecik Şeyh Edebali Üniversitesi Adresli: Evet
Özet
ZnO-NPs were synthesized and thoroughly evaluated using experimental methods, density functional theory (DFT), and molecular docking analyses to identify key factors influencing their photocatalytic degradation efficiency. UV-Vis analysis revealed a characteristic absorption band at 395 nm. FE-SEM and HR-TEM analyses showed that the ZnO-NPs are quasi-spherical, with an average particle size of 23.52 ± 0.2 nm. FTIR spectra displayed notable Zn-O stretching vibrations at 412, 661, and 882 cm−1, while XRD confirmed high crystallinity with an average crystallite size of 27 nm. The photocatalytic activity increased with UV irradiation time, following the order Rhodamine B > Congo Red >2,4,6-Trinitrophenol, with pseudo-first-order rate constants of 33.39, 42.77, and 49.05 × 10−3 min−1, respectively. Photoluminescence (PL) results indicated that oxygen vacancies and zinc-related defects enhance photocatalytic activity by reducing charge-carrier recombination. DFT and molecular docking analyses further supported these findings, showing that photocatalytic efficiency is linked to binding affinity with the ZnO (101) facet.