The role of quantum-confined boron nitride nanotubes in gas monitoring: Adsorption and detection of NO, NO₂, SO₂, and SO₃.

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-03 DOI:10.1016/j.comptc.2025.115158

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

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Abstract

This study investigates finite-length boron nitride nanotubes (4ZHBN-NTs) constructed from quantum dots for selective gas sensing, focusing on NO, NO₂, SO₂, and SO₃. Adsorption energy calculations showed stable interactions, especially with SO₃ (−2.805 eV). Natural bond orbital (NBO) analysis revealed significant charge transfer during adsorption, with NO₂ and SO₃ causing the highest electronic perturbations. Density of states (DOS) analysis confirmed strong gas-nanotube interactions through noticeable shifts in peak positions. Optical studies highlighted redshifts in absorption spectra, particularly for NO₂, with wavelengths extending up to 418 nm. Recovery time analysis revealed fast desorption for NO and NO₂, while SO₃ exhibited prolonged retention due to its higher adsorption energy. These findings demonstrate the high sensitivity of 4ZHBN-NTs to gas adsorption, with distinct electronic and optical signatures for each gas, showcasing their potential as efficient sensors for environmental monitoring.

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量子约束氮化硼纳米管在气体监测中的作用：吸附和检测NO、NO₂、SO₂和SO₃。

这项研究研究了由量子点构建的有限长度氮化硼纳米管（4ZHBN-NTs），用于选择性气体传感，重点研究了NO， NO₂，SO₂和SO₃。吸附能计算显示稳定的相互作用，特别是与SO₃（−2.805 eV）的相互作用。自然键轨道（NBO）分析显示吸附过程中有显著的电荷转移，NO₂和SO₃引起最大的电子扰动。态密度（DOS）分析通过峰位的明显变化证实了强烈的气体-纳米管相互作用。光学研究强调了吸收光谱中的红移，特别是对于NO 2，其波长延伸至418 nm。恢复时间分析表明，NO和NO₂的脱附速度快，而SO₃由于其较高的吸附能而表现出较长的滞留时间。这些发现证明了4ZHBN-NTs对气体吸附的高灵敏度，每种气体具有不同的电子和光学特征，显示了它们作为环境监测高效传感器的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.