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<p>This study explores the structural stability and electronic properties of the pristine and metal (M)-doped B<sub>12</sub>N<sub>12</sub> (M = Rh and Cu) nanocages using DFT calculations at the B3LYP-D3/LanL2DZ/6-311G(d,p) level of theory. The gas sensing behavior of these nanocages toward the H<sub>2</sub>S and NO molecules is also investigated. The results indicate that the B<sub>12</sub>N<sub>12</sub> exhibits negligible sensitivity to both gases, whereas doping with Cu or Rh significantly enhances their adsorption capacity and sensing performance. The adsorption of NO onto Cu- and Rh-doped B<sub>12</sub>N<sub>12</sub> nanocages via the nitrogen atom was found to be more favorable than through the oxygen atom, with adsorption energies ranging from − 14.7 to − 20.6&#xa0;kcal·mol<sup>−1</sup>. These values indicate a chemisorption process, which leads to a significant reduction in the energy gap of both nanocages, thereby enhancing their electrical conductivity. These findings suggest that Cu/Rh-doped B<sub>12</sub>N<sub>12</sub> nanocages are promising candidates for NO molecule detection. In contrast, H<sub>2</sub>S adsorption on the Cu- and Rh-doped B<sub>12</sub>N<sub>12</sub> nanocages leads to a dissociative mechanism (H<sub>2</sub>S<sup>*</sup> → SH<sup>*</sup> + H<sup>*</sup>), with reaction energies calculated to be − 38.0&#xa0;kcal&#xa0;mol<sup>−1</sup> for CuB<sub>11</sub>N<sub>12</sub> and − 29.9&#xa0;kcal&#xa0;mol<sup>−1</sup> for RhB<sub>11</sub>N<sub>12</sub>. These energetically favorable values reflect strong chemical interactions between the adsorbate and the nanocage surfaces, indicating that both Cu- and Rh-doped B₁₁N₁₂ nanocages possess potential catalytic activity, especially in promoting H₂S bond cleavage.</p>

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First-principles study on the stability and electronic properties of the Cu- and Rh-doped B12N12 nanocages and their sensing performances toward the NO and H2S molecules

  • 期刊论文

  • 发表日期：

    2025年10月22日

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  • Meryem Derdare,
  • Abdel-Ghani Boudjahem,
  • Mouhssin Boulbazine,
  • Nedjoua Cheghib

摘要

This study explores the structural stability and electronic properties of the pristine and metal (M)-doped B12N12 (M = Rh and Cu) nanocages using DFT calculations at the B3LYP-D3/LanL2DZ/6-311G(d,p) level of theory. The gas sensing behavior of these nanocages toward the H2S and NO molecules is also investigated. The results indicate that the B12N12 exhibits negligible sensitivity to both gases, whereas doping with Cu or Rh significantly enhances their adsorption capacity and sensing performance. The adsorption of NO onto Cu- and Rh-doped B12N12 nanocages via the nitrogen atom was found to be more favorable than through the oxygen atom, with adsorption energies ranging from − 14.7 to − 20.6 kcal·mol−1. These values indicate a chemisorption process, which leads to a significant reduction in the energy gap of both nanocages, thereby enhancing their electrical conductivity. These findings suggest that Cu/Rh-doped B12N12 nanocages are promising candidates for NO molecule detection. In contrast, H2S adsorption on the Cu- and Rh-doped B12N12 nanocages leads to a dissociative mechanism (H2S* → SH* + H*), with reaction energies calculated to be − 38.0 kcal mol−1 for CuB11N12 and − 29.9 kcal mol−1 for RhB11N12. These energetically favorable values reflect strong chemical interactions between the adsorbate and the nanocage surfaces, indicating that both Cu- and Rh-doped B₁₁N₁₂ nanocages possess potential catalytic activity, especially in promoting H₂S bond cleavage.