Monotiring of Zinc Oxide and Zinc Sulfide-Based as Smart Nanomaterials for Water Treatment Through Electron Transfer Characteristics and Density of States Analysis: A Quantum Chemistry Study
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry B | ||
| Dergi ISSN | 1990-7931 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2025 |
| Cilt / Sayı / Sayfa | 19 / 4 / 943–952 | DOI | 10.1134/S1990793125700605 |
| Makale Linki | https://link.springer.com/article/10.1134/S1990793125700605 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| The world encounters an increasing challenge for adequate clean water owing to threats coming from enhancing request and reducing supply. In nanoscale, zinc oxide and zinc sulfide have indicated antimicrobial properties which make its potential great for different applications. We employ first-principles calculations to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and zinc sulfide (ZnS) heteroclusters with H2O molecules adsorbed on them. A comprehensive investigation on H2O grabbing by ZnO/ZnS heteroclusters was carried out using density functional theory (DFT) computations at the Coulomb-attenuating method–Becke, 3-parameter, Lee–Yang–Parr with Dispersion–corrected (CAM–B3LYP–D3/6–311+G(d, p)) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to H/OH binding induced non-spherical … |
| Anahtar Kelimeler |
| density of states | H/OH adsorption | semiconductor | ZnO/ZnO(H2O) | ZnS/ZnS(H2O) |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 2 |
| Google Scholar | 1 |