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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Computational Modelling of Boron Nitride Nanosheet for Detecting and Trapping of Water Contaminant    
Yazarlar (4)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi
S. Mohammadi
Z. Khalaj
M. Monajjemi
Devamını Göster
Özet
Abstract: Boron nitride (BN) is environment friendly chemical compound extracted from identical numbers of boron (B) and nitrogen (N) atoms. This research wants to evaluate the efficiency of BN nanosheet for removing of water contaminant. The changes of charge density (Q) have shown a more important charge transfer toward BN nanosheet which acts as the electron acceptor while CH3OH, CHBr2, NaOH and NH3 molecules act as the electron donors. Based on nuclear quadrupole resonance analysis, BN nanosheet represent s enough capability for adsorbing CH3OH, CHBr2, NaOH and NH3 through electric potential values of hydrogen, carbon, nitrogen, oxygen, bromine and boron atoms during adsorption of organic molecule (adsorbate) on BN nanosheet (adsorbent). Besides, NMR spectroscopy exhibited the remarkable peaks around carbon, nitrogen, oxygen and bromine atoms through the adsorption procedure of CH3OH, CHBr2, NaOH and NH3 on the BN nanosheet with the fluctuations in the chemical shielding behaviors of isotropic and anisotropy attributes. All the measured thermodynamic parameters extracts from IR spectrums have exhibit the most stability energy for CHBr2 and CBr2--BN. This work can evaluate the adsorption of different organic contaminants of CH3OH, CHBr2, NaOH and NH3 on the BN-based nanosheet and correspondingly can introduce helpful information for using this nanomaterial in water treatment.
Anahtar Kelimeler
BN nanosheet | CH3OH | CHBr2 | DFT | Langmuir adsorption | NaOH | NH3 | water treatment
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry B
Dergi ISSN 1990-7931 Wos Dergi Scopus Dergi
Makale Dili İngilizce
Basım Tarihi 02-2024
Cilt No 18
Sayı 1
Sayfalar 67 / 82
Doi Numarası 10.1134/S1990793124010330
Atıf Sayıları
WoS 14
SCOPUS 16
Google Scholar 18
Computational Modelling of Boron Nitride Nanosheet for Detecting and Trapping of Water Contaminant

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