The density functional theory (DFT) at B3LYP/6-31 g(d) level of calculations is utilized to examine the effect of doping and co-doping as well as CH₂O adsorption on the structural and electronic properties of boron nitride nano-cages. The adsorption properties of CH₂O are analyzed in terms of adsorption energies (E_ads), charge transfer, the electrostatic potential (ESP), and the density of states (DOS). Our results show that the CH₂O is chemically adsorbed via its oxygen atom on the boron and beryllium sites of pristine and doped as well as co-doped boron nitride nano-cages. The E_ads was -0.402 eV for the pristine B₁₂N₁₂ nano-cage, while the doping enhances the E_ads to be -0.981, -1.219, and -1.138 eV for doped BeB₁₁N₁₂, CB₁₁N_12, and co-doped Be₂B₁₀N₁₂ nano-cages, respectively. The interaction between the CH₂O molecule and the considered nano-cages depends on the ESP around the adsorbing sites. In addition, the interaction between the CH₂O molecule and the nano-cages undergoes by the donation-back donation mechanism. The adsorption of the CH₂O molecule reduces the HOMO-LUMO gap for the pristine B₁₂N₁₂ by 49 % and for the doped for CB₁₁N₁₂ nano-cage by 22%, meanwhile, the most decrease is 55% recorded for the co-doped C₂B₁₁N₁₁ nano-cage. Therefore, the adsorption of CH₂O affected the electrical conductivity for the pristine and doped as well as co-doped BN nano-cages. The present results proposing that the considered doped boron nitride nano-cages could be a promising material for CH₂O gas removal and detection.

在B3LYP / 6-31 g（d）的计算水平下的密度泛函理论（DFT）被用来检验掺杂和共掺杂以及CH ₂ O吸附对氮化硼纳米结构的结构和电子性能的影响。笼子。根据吸附能（E _ad），电荷转移，静电势（ESP）和状态密度（DOS）分析CH ₂ O的吸附特性。我们的结果表明，CH ₂ O通过其氧原子化学吸附在原始的硼和铍位点上，并掺杂和共掺杂氮化硼纳米笼。原始B ₁₂ N ₁₂的E_广告为-0.402 eV纳米笼，而掺杂增强了ë_广告为-0.981，-1.219，-1.138和电子伏特为掺杂BEB ₁₁ Ñ ₁₂，CB ₁₁ Ñ _12，和共掺杂成为₂乙₁₀ Ñ ₁₂纳米笼，分别。CH ₂ O分子与所考虑的纳米笼之间的相互作用取决于吸附位点附近的ESP。此外，CH ₂ O分子与纳米笼之间的相互作用通过回馈捐赠机制进行。CH ₂ O分子的吸附减少了原始B ₁₂ N ₁₂的HOMO-LUMO间隙通过49％，而对于掺杂用于CB ₁₁ Ñ ₁₂由22％的纳米笼，同时，最减少是记录的共掺杂Ç55％₂乙₁₁ Ñ ₁₁纳米笼。因此，CH ₂ O的吸附影响了原始和掺杂以及共掺杂的BN纳米笼的电导率。目前的结果表明，所考虑的掺杂的氮化硼纳米笼可能是用于CH ₂ O气体去除和检测的有前途的材料。