Investigating the Treatment of Transition Metals for Ameliorating the Ability of Boron Nitride for Gas Sensing & Removing: A Molecular Characterization by DFT Framework

The electronic, magnetic and thermodynamic properties of adsorption of toxic gases including NO molecules by using transition metals of X (X = Sc, V, Cr, Co, Cu, Zn)-doped boron nitride nanocage (B5N10_NC) have been investigated using density functional theory. The results denote that NO@X–B4N10_NC are stable compounds, with the most stable adsorption site being the center of the cage ring. 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 C (copper), 0.5970 C (chromium), 0.7392 C (vanadium), 0.7768 C (zinc) and 0.8259 C (scandium), respectively, have presented the most tendency for being the electron acceptors. 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: Co ≈ Cr > Cu > Zn > V ≈ SC that exhibits the strength of covalent bond between scandium, vanadium, chromium, cobalt, copper, zinc and NO towards toxic gas removal from air. In fact, the adsorption of NO gas molecules can introduce spin polarization on the X–B4N10_NC which specifies that these surfaces may be employed as magnetic scavenging surface as a gas detector. Regarding IR spectroscopy, doped nanocages of Sc–B4N10_NC, V–B4N10_NC, Cr–B4N10_NC, Co–B4N10_NC, Cu–B4N10_NC and Zn–B4N10_NC, respectively, have the most fluctuations and the highest adsorption tendency for gas molecules which can address specific questions on the individual effect of charge carriers (gas molecule-nanocage), as well as doping atoms on the overall structure. Based on the results of $$\Delta G_{{\text{R}}}^{^\circ }$$ amounts in this research, 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 $$ \gg $$ Co > Cr > V > Zn > Sc.