APPLICATION OF NANOSCALE BORON NITRIDE FOR ENCAPSULATION OF NOXIOUS TRANSITION METALS (Cr, Mn, Fe, Zn, W, Cd) IN SOIL: PHYSICO-CHEMICAL CHARACTERIZATION USING DFT MODELING
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü |
Özgün Makale
(SCOPUS dergilerinde yayınlanan tam makale)
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| Dergi Adı | Advanced Physical Research | ||
| Dergi ISSN | 2663-8436 Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCOPUS | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2025 |
| Cilt / Sayı / Sayfa | 7 / 1 / 5–28 | DOI | 10.62476/apr.7105 |
| Makale Linki | http://jomardpublishing.com/UploadFiles/Files/journals/APR/V7N1/Mollaamin_Monajjemi.pdf | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
Teorik Kimya
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| Özet |
| Particular attention is paid to searching for the stable configurations, calculating the corresponding binding energies, and evaluating the encapsulation of TMs inside the bare B5N10 based on the partial and total density of states (PDOS and TDOS), electron localization function (ELF), electronic and magnetic properties of nanoclusters. B5N10 was designed in the existence of TM. Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding Cr, Mn, Fe, Zn, W, Cd through the trapping in the bare B5N10 during atom detection and removal from soil; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. The selectivity of toxic metal elements adsorption by bare B5N10 have been indicated as: Cd> Zn> Fe> Cr> Mn≈ W. The interaction state between contaminants and |
| Anahtar Kelimeler |
| contaminated soil bare B5N10 | density of state | DFT Modeling | Encapsulated transition metals |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 9 |
| Google Scholar | 11 |