Mollaamin, F.Monajjemi, M.2024-09-242024-09-24202419907931https://hdl.handle.net/20.500.12597/33566Abstract: Adsorption of toxic gas of carbon monoxide (CO) molecules by using transition metals (TM) of titanium (Ti), vanadium (V) or chromium (Cr)-doped boron nitride (B5N10) nanocage have been investigated using density functional theory. The partial density of states can evaluate a determined charge assembly between gas molecules and TM–B4N10 which indicates the competition among dominant complexes of Ti, V, Cr. Based on nuclear quadrupole resonance analysis, TM-doped on B5N10 has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.5883 (chromium), 0.6893 (vanadium) and 0.7499 coulomb (titanium), respectively, have presented the most tendency for being the electron acceptors. Furthermore, the reported results of nuclear magnetic resonance spectroscopy have exhibited that the yield of electron accepting for doping atoms on the TM–B4N10 through gas molecules adsorption can be ordered as: Cr > V > Ti that exhibits the strength of covalent bond between titanium, vanadium, chromium, and CO towards toxic gas removal from air. In fact, the adsorption of CO gas molecules can introduce spin polarization on the TM–B4N10 which specifies that these surfaces may be employed as magnetic scavenging surface as a gas detector. Regarding IR spectroscopy, doped nanocages of Ti–B4N10, V–B4N10, and Cr–B4N10, 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 amounts in this research, the maximum efficiency of Ti, V, Cr atoms doping of B5N10 for gas molecules adsorption depends on the covalent bond between CO molecules and TM–B4N10 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 can be considered as: CO@Cr–B4N10 > CO@V–B4N10> CO@Ti–B4N10.eninfo:eu-repo/semantics/openAccessDensity functional theory, gas detection, nanomaterials, transition metalsarticle10.1134/S19907931247005192-s2.0-8520366687811991216184