| This article wants to denote that substituting boron atoms in pristine B5N10_NC with transition metals (dopants) of X = Sc, V, Cr, Co, Cu, Zn as electron acceptors can be more efficient for NO adsorption. The partial density of states (PDOS) can evaluate a determined charge assembly between gas molecules and X--B4N10_NC which indicates the competition among dominant complexes of Sc, V, Cr, Co, Cu, Zn. Based on NQR analysis, X −doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.3710 (Cu), 0.5970 (Cr), 0.7392 (V), 0.7768 (Zn) and 0.8259 C (Sc), respectively, have presented the most tendency for being the electron acceptors. electron localization function (ELF) results have explained that a wider connected area occupied by an isosurface map for X--B4N10_NC, means that electron delocalization in these compounds is easier than pristine B5N10_NC. NMR graphs have shown that doping with all considered metals reduces substantially the band gap of pristine B5N10_NC. Cr-doped or Co-doped B5N10_NC can be ferromagnetic with high fluctuation in chemical shift, while Sc-doped or V-doped B5N10_NC may consider antiferromagnetic. The trapping of NO molecules by X-- B4N10_NC were successfully incorporated due to binding formation consisting of N → Sc, N → V, N → Cr, N → Co, N → Cu, N → Zn. Regarding charge density difference, Sc and Cr have shown respectively the most and the least tensity for electron accepting as dopants during NO adsorption. Thermodynamic parameters have demonstrated that the maximum efficiency of Sc, V, Cr, Co, Cu, Zn atoms doping of B5N10_NC for gas molecules adsorption depends on the covalent bond between NO molecules and X--B4N10_NC as a potent sensor for air pollution removal. Finally, high selectivity of atom-doped on boron nitride nanocage (gas sensor) for gas molecules adsorption has been resulted as: Cu≫Co > Cr > V > Zn > Sc. |
