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

MOLLAAMIN, Fatemeh; MONAJJEMI, Majıd

doi:10.62476/apr.7105

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)
Dergi Adı	Advanced Physical Research
Dergi ISSN	2663-8436 Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	01-2025
Cilt / Sayı / Sayfa	7 / 1 / 5–28	DOI	10.62476/apr.7105

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

Dergi Adı	Advanced Physical Research
Yayıncı	Jomard Publishing
Açık Erişim	Hayır
ISSN	2663-8436
CiteScore	2,4
SJR	0,227
SNIP	0,665

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

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