Efecto del dopaje con Al, C y Si en nanojaulas de nitruro de boro (B5N10_NC) para mejorar la adsorción de gases tóxicos ambientales: técnica de simulación en un sensor de gas de alto rendimiento.

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. [ABSTRACT FROM AUTHOR]