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 Açık Erişim Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale)
Dergi Adı Advanced Physical Research
Dergi ISSN 2663-8436 Dergi Bilgileri (2025)
Makale Dili İngilizce Basım Tarihi 01-2025
Cilt / Sayı / Sayfa 7 / 1 / 5–28 DOI 10.62476/apr.7105
UAK Araştırma Alanları
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 > F e > Cr > Mn ≈ W. 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 environment 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
contaminated soil bare B5N10 | density of state | DFT Modeling | Encapsulated transition metals
Pdf İndir
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Scopus 9
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

Paylaş

İletişim
  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
  • unis@kastamonu.edu.tr 03662801000
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