| Yazarlar (1) |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| Özet |
| Abstract: Particular attention is paid to evaluating the encapsulation of transition metals (TMs) of chromium (Cr), manganese (Mn), cobalt (Co), copper (Cu), zinc (Zn), molybdenum (Mo), cadmium (Cd), and tungsten (W) inside the boron nitride (BN) nanocage based on charge density differences (CDD), the partial/overlap partial and total density of states (PDOS/OPDOS and TDOS), and Localized orbital locator (LOL). BN nanocage was designed in the existence of TMs. The charge density analysis for BN after TM capture has shown the Bader charge of --1.201, --0.304, --0.418, --0.430, --1.160, --0.447, --1.329, --0.434 coulomb for BN(Cr), BN(Mn), BN(Co), BN(Cu), BN(Zn), BN(Mo), BN(Cd), BN(W) complexes, respectively. Therefore, BN(Cr) and BN(Zn) have been shown to have more negative charge fluctuation through complex formation. The interaction state between contaminants and BN-based compounds are surface complexation and electrostatic interactions. This research article is beneficial to further comprehend the interactions of contaminants with BN-based compounds, which is also helpful for the improvement of BN-based compounds and potential areas for future applications in environmental treatment. The toxic metal elements--adsorbed might be applied to design and expand the optoelectronic specifications of BN-based materials for generating photoelectric instruments toward soil purification. |
| Anahtar Kelimeler |
| bare BN nanocage | contaminated soil | density of states, encapsulated transition metals |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayınlanan tam makale |
| Dergi Adı | Russian Journal of Physical Chemistry B |
| Dergi ISSN | 1990-7931 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 10-2025 |
| Cilt No | 19 |
| Sayı | 5 |
| Sayfalar | 1207 / 1221 |
| Doi Numarası | 10.1134/S1990793125700903 |
| Atıf Sayıları |
