Tailoring of Smart Nanocomposites of ZnO--ZnS as Balanced Semiconductors with Potent Adsorption in Advanced Facile Batteries
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 Non Ferrous Metals | ||
| Dergi ISSN | 1067-8212 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCOPUS, SCI-Exp | ||
| Makale Dili | İngilizce | Basım Tarihi | 02-2025 |
| Cilt / Sayı / Sayfa | 66 / 1 / 35–46 | DOI | 10.1134/S1067821225600279 |
| Makale Linki | https://link.springer.com/article/10.1134/S1067821225600279 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| We employ first-principles calculations to investigate the structural stability and electronic properties of cubic zinc oxide (ZnO) and Zinc sulfide (ZnS) heteroclusters adsorbed with H2O molecule. A comprehensive investigation on H2O grabbing by ZnO/ZnS heteroclusters was carried out using DFT computations at the 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 distribution of ZnO or ZnS heterocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS and ESP for ZnO/ZnO–H2O or ZnS/ZnS–H2O. A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO or ZnS surface towards formation of ZnO–H2O or ZnS–H2O complex due to labeling atoms of O1, Zn15, O27 or S27, H29, H30 … |
| Anahtar Kelimeler |
| density functional theory | nanosensor | water adsorption | ZnO/ZnS heteroclusters |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 1 |
| Google Scholar | 1 |