Investigating the Treatment of Transition Metals for Ameliorating the Ability of Boron Nitride for Gas Sensing & Removing: A Molecular Characterization by DFT Framework
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Protection of Metals and Physical Chemistry of Surfaces | ||
| Dergi ISSN | 2070-2051 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCOPUS | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2024 |
| Cilt / Sayı / Sayfa | 60 / 6 / 1050–1063 | DOI | 10.1134/S2070205124702502 |
| Makale Linki | https://link.springer.com/article/10.1134/S2070205124702502 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| The electronic, magnetic and thermodynamic properties of adsorption of toxic gases including NO molecules by using transition metals of X (X = Sc, V, Cr, Co, Cu, Zn)-doped boron nitride nanocage (B5N10_NC) have been investigated using density functional theory. The results denote that NO@X–B4N10_NC are stable compounds, with the most stable adsorption site being the center of the cage ring. The partial density of states (PDOS) can evaluate a determined charge assembly between gas molecules and X–B4N10_NC which indicates the competition among dominant complexes of Sc, V, Cr, Co, Cu, Zn. Based on NQR analysis, X-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.3710 C (copper), 0.5970 C (chromium), 0.7392 C (vanadium), 0.7768 C (zinc) and 0.8259 C (scandium), respectively, have presented the most tendency … |
| Anahtar Kelimeler |
| DFT | environmental pollution | gas detecting | nanomaterials | transition metals |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 11 |
| Scopus | 18 |
| Google Scholar | 20 |