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Identification CH3F and CH3Cl molecules by the beryllium oxide nanocluster in presence of environmental gases: Electronic study via DFT

2023; Elsevier BV; Volume: 156; Linguagem: Inglês

10.1016/j.inoche.2023.111264

1879-0259

Rahman S. Zabibah, Usama S. Altimari, Mustafa Humam Sami, Hala Bahir, Hayder Tariq, Abdul Razzaq T. Zaboun, Ali G. Alkhathami, Ali Alsalamy, Xin Hong, Li Ching,

Advanced Chemical Physics Studies

This paper implemented density functional theory (DFT) analysis to examine the adsorption of CH3Cl (chloromethane) CH3F (fluoromethane), O2, and N2 onto BeO nanocluster (BeONCs). The interactions of CH3F, O2, and N2 with BeONC were found to be poor. Hence, BeONCs could not be used for the detection of CH3F, O2, and N2. However, CH3Cl significantly raised the reactivity and sensitivity of sheets. The adsorption of CH3Cl diminished the HOMO-LUMO gap of the nanotube by nearly 38.6% (from 7.01 to 4.28 eV). This substantially enhanced electrical conductivity. Thus, a large conductivity variation could be transformed into electronic signals. This implies that BeONC can be a promising detector of CH3Cl. Furthermore, the BeONC work function underwent a large decrease during the adsorption. Hence, it can be said that BeONC may serve as an Φ-type detector of CH3Cl in the mixture of the aforementioned gases. The BeONC desorption recovery time was obtained to be short (16.1 s).