Mollaamin, F.2024-10-042024-10-0420240120-2804https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=dspace_ku&SrcAuth=WosAPI&KeyUT=WOS:001318607400006&DestLinkType=FullRecord&DestApp=WOS_CPLhttps://hdl.handle.net/20.500.12597/33612The 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 (Delta G degrees 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.esinfo:eu-repo/semantics/openAccessair pollutiongas sensordopingB5N10_NCdensity functional theoryArticle10.15446/rev.colomb.quim.v52n3.11206700131860740000659705232357-3791