The potential applicability of B₄₀ and Li@B₄₀ fullerenes as chemical sensors for NO₂ pollutant detection is investigated by employing DFT calculations. The results indicate that NO₂ molecule is remarkably chemisorbed on the surface of both B₄₀ and Li@B₄₀ fullerenes. It is found that electronic properties of B₄₀ and Li@B₄₀ fullerenes change after NO₂ chemisorption. Although the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies gap (HLG) of B₄₀ is considerably decreased after NO₂ chemisorption, the HLG of Li@B₄₀ are significantly enhanced after NO₂ adsorption. B₄₀ and Li@B₄₀ fullerenes are introduced as novel promising chemical sensor for NO₂ pollutant.

利用DFT计算研究了B ₄₀和Li @ B ₄₀富勒烯作为化学传感器检测NO ₂污染物的潜在适用性。结果表明，NO ₂分子在B ₄₀和Li @ B ₄₀富勒烯的表面上都有明显的化学吸附。发现在NO ₂化学吸附后，B ₄₀和Li @ B ₄₀富勒烯的电子性质发生变化。尽管在NO ₂化学吸附后，B ₄₀的最高占据分子轨道（HOMO）-最低未占据分子轨道（LUMO）能隙（HLG）大大降低，但Li @ B的HLGNO ₂吸附后₄₀显着增强。引入B ₄₀和Li @ B ₄₀富勒烯作为新型的有前途的NO ₂污染物化学传感器。