| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| The electronic, magnetic and thermodynamic properties of adsorption of toxic gases, including NO, NO2, and N2O molecules, by using boron nitride nanocages (B5N10_NC) doped with aluminum (Al), carbon (C), and silicon (Si) have been investigated using density functional theory (DFT). Based on nuclear quadrupole resonance (NQR) analysis, C-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge in NO@C--B4N10_NC, NO2@C--B4N10_NC, and N2O@C--B4N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X--B4N10_NC through gas molecules adsorption can be ordered as Si > Al > C. Based on the results of (∆G°ads) amounts in this research, the maximum efficiency of Al, C, and Si atoms doping of B5N10_NC for gas molecules adsorption depends on the covalent bond between NO, NO2, N2O molecules and X--B4N10_NC as a potent sensor for air pollution elimination. |
| Anahtar Kelimeler |
| air pollution | boron nitride nanocages B N _NC 5 10 | density functional theory | doping | gas sensor |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Revista Colombiana de Quimica |
| Dergi ISSN | 0120-2804 |
| Makale Dili | İngilizce |
| Basım Tarihi | 09-2023 |
| Cilt No | 52 |
| Sayı | 3 |
| Sayfalar | 59 / 70 |
| Doi Numarası | 10.15446/rev.colomb.quim.v52n3.112067 |
| Atıf Sayıları |
