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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Effect of Al, C, and Si doping on B5N10-nanocages for enhancing environmental toxic gas adsorption: simulation technique in a high-performance gas sensor   
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu University, Türkiye
Devamını Göster
Özet
The electronic, magnetic and thermodynamic properties of adsorption of toxic gases, including NO, NO2, and N2O molecules, by using boron nitride nanocages (B5N10_NC) doped with aluminum (Al), carbon (C), and silicon (Si) have been investigated using density functional theory (DFT). Based on nuclear quadrupole resonance (NQR) analysis, C-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge in NO@C--B4N10_NC, NO2@C--B4N10_NC, and N2O@C--B4N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X--B4N10_NC through gas molecules adsorption can be ordered as Si > Al > C. Based on the results of (∆G°ads) amounts in this research, the maximum efficiency of Al, C, and Si atoms doping of B5N10_NC for gas molecules adsorption depends on the covalent bond between NO, NO2, N2O molecules and X--B4N10_NC as a potent sensor for air pollution elimination.
Anahtar Kelimeler
air pollution | boron nitride nanocages B5N10_NC | density functional theory | doping | gas sensor
Makale Türü Özgün Makale
Makale Alt Türü ESCI dergilerinde yayınlanan tam makale
Dergi Adı Revista Colombiana De Quimica
Dergi ISSN 0120-2804 Wos Dergi Scopus Dergi
Makale Dili İngilizce
Basım Tarihi 09-2023
Cilt No 52
Sayı 3
Sayfalar 59 / 70
Doi Numarası 10.15446/rev.colomb.quim.v52n3.112067
Atıf Sayıları
Effect of Al, C, and Si doping on B5N10-nanocages for enhancing environmental toxic gas adsorption: simulation technique in a high-performance gas sensor

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