Transition Metals-Modified (BN2)5 Smart Nanocage for CO/NO Detection: Structural, Electromagnetic and Thermodynamic Properties of Gas Sensors by DFT Quantum Computing

Scavenging hazardous gases of carbon monoxide (CO) and nitrogen oxide (NO) by using transition metals of Cr, Co, Cu, Zn which have been implanted on the boron nitride nanocage, (BN2)5, have been studied by computational chemistry. Based on NQR analysis, X-substituted on (BN2)5 has shown the lowest fluctuation in electric potential and the highest negative atomic charge. Moreover, the parameters of NMR method have indicated that the yield of electron accepting for atom substitution on the BN(X) through gas molecules adsorption can be ordered as: Cu > Co $$ \gg $$ Cr > Zn for CO adsorption and Co ≈ Cr > Cu > Zn for NO adsorption that exhibit the strength of covalent bond between chromium, cobalt, copper, zinc, and CO or NO towards toxic gas removal from air. In fact, the adsorption of CO or NO gas molecules can remark spin polarization on the BN(X) which specifies that these nano-surfaces may be employed as magnetic scavenging surface as a gas detector. Regarding IR spectroscopy, substituted nanocages of BN(Cr), BN(Co), BN(Cu) and BN(Zn), 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 atom substitution on the overall structure. Gibbs free energy has shown that the maximum efficiency of (Cr, Co, Cu, Zn)-substituted on (BN2)5 for gas molecules adsorption depends on the covalent bond between CO or NO molecules and BN(X) as a potent sensor for air pollution removal.