| Yazarlar |
| Özet |
| Gallium nitride nanocage (GaN_NC) can select toxic heavy metals from water. Therefore, it has been found a selective competition for metal cations in the GaN_NC. The electromagnetic and thermodynamic attributes of heavy metals cations-trapped gallium nitride nanocage (GaN_NC) was depicted by material modeling. The data display that heavy metals cations-trapped in the GaN_NC system are resistant materials, with the firm adsorption zone in the center of the cage. Furthermore, charge transfer from GaN_NC to the heavy metals cations demonstrates clear n-type adsorbing manner. The encapsulation of heavy metals cations occurs via chemisorption. In this article, the behavior of trapping of heavy metal ions of Mn2+, Zn2+, Ag+, Au3+, Al3+ and Sn2+ by gallium nitride nanocone for sensing the water metal cations was observed. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the PDOS for the p states of N and d states of heavy metal cations of Mn2+, Zn2+, Ag+, Au3+, Al3+ and Sn2+ through water treatment. The partial density of states (PDOS) can also evaluate an appointed charge group between Mn2+, Zn2+, Ag+, Au3+, Al3+, Sn2+ and GaN_NC which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and gallium nitride nanocage. Furthermore, the NMR analysis indicated the notable peaks surrounding metal elements of Mn2+, Zn2+, Ag+, Au3+, Al3+ and Sn2+ through the trapping in the GaN_NC during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: Ag+ ˃ Au3+ ˃ Mn2+ ≫ Zn2+ ˃ Sn2+ ˃ Al3+. Using quantum theory of atoms in molecules (QTAIMs) method, intermolecular interactions and corresponding parameters at critical bonding points were also investigated. |
| Anahtar Kelimeler |
| Ag + | Al 3+ | Au 3+ | Gallium nitride nanocage | Mn 2+ | Sn 2+ | Toxic heavy metals | Water contaminant | Zn 2+ |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Computational and Theoretical Chemistry |
| Dergi ISSN | 2210-271X |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Pdf2xml, Pdf2xml, Reaction Citation Index, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 07-2024 |
| Cilt No | 1237 |
| Sayı | 1 |
| Sayfalar | 1 / 18 |
| Doi Numarası | 10.1016/j.comptc.2024.114646 |
| Makale Linki | https://doi.org/10.1016/j.comptc.2024.114646 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 2 |
