Enhancing sensor performance through the surface functionalization of SBA-15 with 2-chloroquinoline-3-carbaldehyde and sulphaguanidine verified via DFT insights
Chemical Engineering Journal Advances, cilt.24, 2025 (ESCI, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 24
- Basım Tarihi: 2025
- Doi Numarası: 10.1016/j.ceja.2025.100923
- Dergi Adı: Chemical Engineering Journal Advances
- Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, INSPEC, Directory of Open Access Journals
- Anahtar Kelimeler: DFT, Mesoporous materials, Pb2+ ions, SBA-Pr-CQC-SG, Sulphaguanidine
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
A novel fluorescent nanomaterial, SBA-Pr-CQC-SG, was synthesized by functionalizing SBA-15 with (3-aminopropyl)triethoxysilane, followed by modification with 2-chloroquinoline-3-carbaldehyde and sulfaguanidine. The material was systematically characterized by FT-IR, EDX, SEM, N2 adsorption-desorption, and TGA, confirming its successful fabrication, structural stability, and porosity. Fluorescence studies demonstrated that SBA-Pr-CQC-SG exhibits high sensitivity and selectivity toward Pb2+ ions in aqueous media. To gain molecular-level insight into the sensing mechanism, DFT calculations were performed. Geometry optimization, MEP mapping, Mulliken charge distribution, and FMO analyses all confirmed that Pb2+ preferentially interacts with the N3 and O1 atoms of the probe. The practical applicability of the sensor was validated using real water samples. Overall, these findings demonstrate that SBA-Pr-CQC-SG is a robust, selective, and efficient sensing platform for Pb2+ detection, offering both strong theoretical validation and reliable performance in real environmental samples.