环境监测用丙烯腈纳米管：稳定性、电子特性和气体吸附

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-10-01 DOI:10.1016/j.chemphys.2025.112959

Jingjing Xia

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引用次数: 0

摘要

烯基纳米管（Ac-NTs）由于其可调谐的电子特性而在气体传感和存储方面具有广阔的应用前景。利用DFT，我们研究了不同长度ac - nt的结构稳定性、电子行为和气体吸附。较长的纳米管表现出更高的稳定性，而能隙（Eg）从苯（Bn-NT）系统地减少到八烯（Ot-NT），从而改善电荷传输。选用四烯纳米管（Te-NT）进行气体吸附研究（Br₂、Cl₂、F₂、CCl₄、CH₄、CO₂、NH₃、O₂）。卤素与O₂的相互作用较强，而CH₄和CO₂的物理吸附较弱。吸附时的电荷转移调节电导率，这对传感至关重要。恢复时间分析突出了Te-NT对实时检测的适用性，Cl₂/Br₂具有最长的保留时间。此外，Te-NT还展示了O₂存储的潜力，稳定的配置可以控制释放。

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Acene nanotubes for environmental monitoring: Stability, electronic properties, and gas adsorption

Acene-based nanotubes (Ac-NTs) have emerged as promising for gas sensing and storage due to their tunable electronic properties. Using DFT, we investigate the structural stability, electronic behaviour, and gas adsorption of Ac-NTs with varying lengths. Longer nanotubes exhibit enhanced stability, while the energy gap (E_g) decreases systematically from benzene (Bn-NT) to octacene (Ot-NT), improving charge transport. Tetracene nanotubes (Te-NT) were selected for gas adsorption studies (Br₂, Cl₂, F₂, CCl₄, CH₄, CO₂, NH₃, O₂). Strong interactions occur with halogens and O₂, while CH₄ and CO₂ show weak physisorption. Charge transfer upon adsorption modulates conductivity, crucial for sensing. Recovery time analysis highlights Te-NT's suitability for real-time detection, with Cl₂/Br₂ having the longest retention. Additionally, Te-NT demonstrates potential for O₂ storage, with stable configurations enabling controlled release.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.