The structural properties, electronic properties, and adsorption abilities for nitrogen monoxide (NO) molecule adsorption on pristine and transition metal (TM = V, Cr, Mn, Nb, Mo, Tc, Ta, W, and Re) doping on B or N site of armchair (5,5) single-walled boron nitride nanotube (BNNT) were investigated using the density functional theory method. The binding energies of TM-doped BNNTs reveal that the Mo atom doping exhibits the strongest binding ability with BNNT. In addition, the NO molecule weakly interacts with the pristine BNNT, whereas it has a strong adsorption ability on TM-doped BNNTs. The increase in the adsorption ability of NO molecule onto the TM-doped BNNTs is due to the geometrical deformation on TM doping site and the charge transfer between TM-doped BNNTs and NO molecule. Moreover, a significant decrease in energy gap of the BNNT after TM doping is expected to be an available strategy for improving its electrical conductivity. These observations suggest that NO adsorption and sensing ability of BNNT could be greatly improved by introducing appropriate TM dopant. Therefore, TM-doped BNNTs may be a useful guidance to be storage and sensing materials for the detection of NO molecule.

中文翻译：

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过渡金属掺杂氮化硼纳米管的一氧化氮存储和传感应用：DFT 研究

一氧化氮 (NO) 分子在掺杂 B 或 N 的原始和过渡金属（TM = V、Cr、Mn、Nb、Mo、Tc、Ta、W 和 Re）上吸附的结构特性、电子特性和吸附能力使用密度泛函理论方法研究了扶手椅 (5,5) 单壁氮化硼纳米管 (BNNT) 的位置。TM 掺杂的 BNNT 的结合能表明 Mo 原子掺杂表现出与 BNNT 的最强结合能力。此外，NO 分子与原始 BNNT 的相互作用较弱，而对 TM 掺杂的 BNNT 具有很强的吸附能力。NO分子对TM掺杂BNNTs的吸附能力增加是由于TM掺杂位点的几何变形以及TM掺杂BNNTs与NO分子之间的电荷转移。而且，TM 掺杂后 BNNT 能隙的显着减小有望成为提高其电导率的有效策略。这些观察结果表明，通过引入适当的 TM 掺杂剂可以大大提高 BNNT 的 NO 吸附和传感能力。因此，TM 掺杂的 BNNTs 可能是一种有用的指导，作为检测 NO 分子的存储和传感材料。