| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
Majid Monajjemi
|
| 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 GaN_NC was depicted by material modeling. The data displays those heavy metals cations-trapped in the GaN_NC system are resistant materials, with the most 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, it was observed the behavior of trapping of main group cations of Cr3+, Co2+, Cu2+, Ni2+, Pb2+ and As3+ by GaN_NC for sensing the water metal cations. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the partial density of states (PDOS) for the p states of N and d states of heavy metal cations of Cr3+, Co2+, Cu2+, Ni2+, Pb2+ and As3+ through water treatment. The PDOS can also evaluate an appointed charge group between Cr3+, Co2+, Cu2+, Ni2+, Pb2+, As3+ and GaN_NC which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and GaN_NC. Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding metal elements of Cr3+, Co2+, Cu2+, Ni2+, Pb2+ and As3+ 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 GaN_NC (ion sensor) has been approved as: Ni2+˃˃˃ Cu2+ ˃Co2+˃ Cr3+˃˃ Pb2+ ˃ As3+. |
| Anahtar Kelimeler |
| Gallium nitride | Molecular modeling | Nanomaterial | Water contaminant |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Molecular Structure |
| Dergi ISSN | 0022-2860 |
| 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 | 03-2024 |
| Cilt No | 1300 |
| Sayı | 1 |
| Doi Numarası | 10.1016/j.molstruc.2023.137214 |
| Atıf Sayıları | |
| WoS | 8 |
| SCOPUS | 10 |
| Google Scholar | 16 |
