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.

中文翻译：

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准平面 B50 薄片作为潜在的 NO2 分子传感器：DFT 研究

摘要 采用密度泛函理论(DFT)研究了准平面B50片材上NO、NO2和NH3分子的吸附。分子静电势（MEP）和福井函数用于寻找有利的吸附位点。我们的结果表明，NO、NO2 和 NH3 分子可以显着地化学吸附在准平面 B50 片材的边缘。B50 和气体分子之间的直接和广泛的轨道重叠解释了化学吸附。QTAIM 和 ELF 分析表明所研究物种中的 B-O 和 B-N 键是部分共价键。B50 片对能隙的响应对 NO2 的吸附比 NO 和 NH3 的吸附更显着，表明准平面 B50 片作为一种有前途的 NO2 检测传感器是可行的。