Design and functionalization of halogenated hBN nanotubes for selective detection of halogenated volatile organic compounds: a DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-06-16 DOI:10.1016/j.comptc.2025.115329

Hazem Abdelsalam , Nahed H. Teleb , Mahmoud A.S. Sakr , Ghada M. Abdelrazek , Omar H. Abd-Elkader , Qinfang Zhang

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Abstract

We investigate the selective detection of halogenated volatile organic compounds (VOCs) using hBN nanotubes through DFT calculations. Binding energy and vibrational frequency calculations, confirm the structural and dynamical stability of the nanotubes before and after halogenation. Pristine nanotubes have a 6.12 eV bandgap, reduced to 0.65 eV upon F-functionalization, as revealed by the partial density of states. The nanotubes demonstrate promising potential as VOC sensors, namely for C₆H₅Br, CCl₄, and CHF₃, with moderate adsorption energies enhanced by functionalization. Adsorption is predominantly physical, driven by van der Waals interactions, ensuring structural integrity. Cl-functionalized nanotubes exhibit faster recovery times, offering superior reusability compared to pristine and other halogenated variants. UV–vis spectra analysis reveals notable optical shifts upon VOC adsorption. These findings underscore the potential of halogenated hBN nanotubes as efficient, reusable, and optically responsive sensors for halogenated VOCs.

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设计和功能化的卤化hBN纳米管选择性检测卤化挥发性有机化合物：一项DFT研究

通过DFT计算，研究了hBN纳米管对卤化挥发性有机化合物（VOCs）的选择性检测。通过结合能和振动频率的计算，证实了卤化前后纳米管的结构和动力学稳定性。原始纳米管的带隙为6.12 eV，经f功能化后降至0.65 eV。纳米管作为挥发性有机化合物（C6H5Br、CCl4和CHF3）的传感器具有良好的应用前景，通过功能化可以增强其适度的吸附能。吸附主要是物理的，由范德华相互作用驱动，确保结构的完整性。cl功能化纳米管表现出更快的恢复时间，与原始和其他卤化变体相比，具有优越的可重用性。紫外-可见光谱分析揭示了挥发性有机化合物吸附过程中显著的光学位移。这些发现强调了卤化hBN纳米管作为高效、可重复使用和光学响应的卤化VOCs传感器的潜力。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.