Effect of Al, C and Si doping in boron nitride nanocages (B5N10-NC) to enhance the adsorption of environmental toxic gases: simulation technique in a high-performance gas sensor

Abstract

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 (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.