Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations
[ X ]
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The current density functional theory (DFT) work was done for assessing beryllium oxide, magnesium oxide, and calcium oxide nanocages; assigned by BeO, MgO, and CaO, for a facile detection of hazardous phosgene oxime (CX) substance in order to approach novel materials developments for the hazardous substances detections. The results indicated meaningful formations of the complexes in an adsorption strength order; CX@BeO < CX@MgO < CX@CaO, resulting a suitable recovery time. Further conductance rate analyses were done to see the features of detection processes, in which measuring the molecular orbitals variations indicated the detectable formation of complexes. The values of energy gap could stand for managing the detection processes. Additionally, analyzing the impacts of watery and oily environments showed the suitability of watery medium for reaching a better stability of models in comparison with the oily medium.
Açıklama
Anahtar Kelimeler
Adsorption, Filtration, Interaction, Separation, Sensor
Kaynak
Colloids and Surfaces A-Physicochemical and Engineering Aspects
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
679
