Quasi-planar B50 sheet as a potential molecular sensor for NO2: A DFT study

Abstract The adsorptions of NO, NO2, and NH3 molecules on the quasi-planar B50 sheet were studied with density functional theory (DFT). The molecular electrostatic potential (MEP) and Fukui function were used to find favorable adsorption sites. Our results indicate that NO, NO2, and NH3 molecules can be remarkably chemisorbed on the edge of the quasi-planar B50 sheet. The direct and extensive orbital overlaps between B50 and gas molecules account for the chemisorption. QTAIM and ELF analyses suggest that the B–O and B–N bonds in the studied species are partial covalent natures. The responses of B50 sheet for the energy gaps are more significant with the adsorption of NO2 than NO and NH3, suggesting that the quasi-planar B50 sheet may be feasibility as a promising sensor for NO2 detection.