A Novel Approach to Carbon Monoxide Removal Using Transition Metal-Doped Boron Nitride Nanosensors for Environmental Sustainability

Adsorption of toxic gas of CO molecules by using transition metals of X (X = Ti, V, Cr, Co, Cu, Zn)-doped boron nitride nanocage (B<sub>5</sub>N<sub>10</sub>_NC) has been studied by computational chemistry. Based on NQR analysis, X-doped on B<sub>5</sub>N<sub>10</sub>_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge, including 0.2331 (copper), 0.3112 (cobalt), 0.5883 (chromium), 0.6853 (zinc), 0.6893 (vanadium) and 0.7499 coulomb (titanium), respectively, have presented the most tendency for being the electron acceptors. Moreover, the parameters of the NMR method have indicated that the yield of electron-accepting for doping atoms on the X–B<sub>4</sub>N<sub>10</sub>_NC through gas molecules adsorption can be ordered as Cu > Co >> Cr > Zn ≈ V > Ti that exhibits the strength of the covalent bond between titanium, vanadium, chromium, cobalt, copper, zinc, and CO towards toxic gas removal from air. The adsorption of CO gas molecules can remark spin polarization on the X–B<sub>4</sub>N<sub>10</sub>_NC, which specifies that these nano-surfaces may be employed as magnetic scavenging surfaces as a gas detector. Regarding IR spectroscopy, doped nanocages of Ti–B<sub>4</sub>N<sub>10</sub>_NC, V–B<sub>4</sub>N<sub>10</sub>_NC, Cr–B<sub>4</sub>N<sub>10</sub>_NC, Co–B<sub>4</sub>N<sub>10</sub>_NC, Cu–B<sub>4</sub>N<sub>10</sub>_NC and Zn–B<sub>4</sub>N<sub>10</sub>_NC, respectively, have the most fluctuations and the highest adsorption tendency for gas molecules which can direct specific inquiries on the individual impact of charge carriers (gas molecule-nanocage), as well as doping atoms on the overall structure. The Gibbs free energy has shown that the maximum efficiency of Ti, V, Cr, Co, Cu, and Zn atoms doping of B<sub>5</sub>N<sub>10</sub>_NC for gas molecules adsorption depends on the covalent bond between CO molecules and X–B<sub>4</sub>N<sub>10</sub>_NC as a potent sensor for air pollution removal. Therefore, for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be taken into account as: CO@Cu–B<sub>4</sub>N<sub>10</sub>_NC >> CO@Co–B<sub>4</sub>N<sub>10</sub>_NC > CO@Cr–B<sub>4</sub>N<sub>10</sub>_NC > CO@V–B<sub>4</sub>N<sub>10</sub>_NC > CO@Zn–B<sub>4</sub>N<sub>10</sub>_NC > CO@Ti–B<sub>4</sub>N<sub>10</sub>_NC.