B12N12纳米笼对亚硝基卤化物的反应性：利用DFT框架吸附NOF、NOCl和NOBr

IF 2.7 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Inorganica Chimica Acta Pub Date : 2025-05-16 DOI:10.1016/j.ica.2025.122772

Poonam Parkar , Mohsen Doust Mohammadi , Danial Velayati , Ajay Chaudhari

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引用次数: 0

摘要

研究了硝基卤化物（noof、NOCl和NOBr）在B12N12纳米笼上的吸附机理。3种气体均表现出物理吸附，对NOF、NOCl和NOBr的吸附能分别为0.59、0.32和0.27 eV。NOF由于其高电负性和氟与纳米笼之间强的偶极子-偶极子相互作用而表现出最强的吸附作用。在室温下，NOF的吸附在热力学上是可行的，从气体分子到纳米笼的电荷转移量为0.057 e−，增强了其灵敏度。值得注意的是，nof吸附结构的偶极矩最高（8.09 Debye）。气体分子的吸附降低了纳米笼的化学硬度，增加了其电负性和亲电性，从而提高了纳米笼的反应性，表明相互作用电位增强。NOF、NOCl和NOBr的恢复时间分别为1402 μs、4.17 × 10−2 μs和6.57 × 10−3 μs，显示了纳米笼在实时应用中的适用性。这些结果表明，B12N12纳米笼是检测、吸附和去除亚硝基卤化物污染物的有效底物。它的特性使其成为用于环境修复和污染物传感的先进电子器件的有希望的候选者。

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Reactivity of B12N12 nanocage toward nitrosyl halides: Adsorption of NOF, NOCl, and NOBr using DFT framework

The adsorption mechanisms of nitrosyl halides (NOF, NOCl, and NOBr) on a B₁₂N₁₂ nanocage were investigated. All three gases exhibited physisorption, with adsorption energies of 0.59, 0.32 and 0.27 eV for NOF, NOCl and NOBr respectively. NOF showed the strongest adsorption due to its high electronegativity and strong dipole-dipole interactions between fluorine and the nanocage. The adsorption of NOF was thermodynamically feasible at room temperature, with significant charge transfer of 0.057 e⁻ from the gas molecule to the nanocage, enhancing its sensitivity. Notably, NOF-adsorbed structures displayed the highest dipole moment (8.09 Debye). Adsorption of gas molecule improved the reactivity of nanocage by reducing its chemical hardness and increasing electronegativity and electrophilicity, indicating enhanced interaction potential. The recovery times for NOF, NOCl, and NOBr are 1402, 4.17 × 10⁻², and 6.57 × 10⁻³ μs, respectively, highlighting the suitability of nanocage for real time applications. These findings suggest that the B₁₂N₁₂ nanocage is an effective substrate for detecting, adsorbing, and removing nitrosyl halide pollutants. Its properties make it a promising candidate for advanced electronic devices aimed at environmental remediation and pollutant sensing.

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来源期刊

Inorganica Chimica Acta 化学-无机化学与核化学

CiteScore

6.00

自引率

3.60%

发文量

440

审稿时长

35 days

期刊介绍： Inorganica Chimica Acta is an established international forum for all aspects of advanced Inorganic Chemistry. Original papers of high scientific level and interest are published in the form of Articles and Reviews. Topics covered include: • chemistry of the main group elements and the d- and f-block metals, including the synthesis, characterization and reactivity of coordination, organometallic, biomimetic, supramolecular coordination compounds, including associated computational studies; • synthesis, physico-chemical properties, applications of molecule-based nano-scaled clusters and nanomaterials designed using the principles of coordination chemistry, as well as coordination polymers (CPs), metal-organic frameworks (MOFs), metal-organic polyhedra (MPOs); • reaction mechanisms and physico-chemical investigations computational studies of metalloenzymes and their models; • applications of inorganic compounds, metallodrugs and molecule-based materials. Papers composed primarily of structural reports will typically not be considered for publication.