Selectivity and Sensitivity Evaluation of Embedded BN-Nanostructure as a Gas Detector for Air Pollution Scavenging: a Theoretical Study

IF 1.4 4区化学 Q4 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Russian Journal of Physical Chemistry B Pub Date : 2024-09-11 DOI:10.1134/s1990793124700507

F. Mollaamin, M. Monajjemi

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Abstract

This article aims to investigate the structural, electromagnetic, and thermodynamic properties of toxic gases molecules including nitric oxide (NO), nitrogen oxide (NO₂), and nitrous oxide (N₂O) during adsorption on the surface of boron nitride (B₅N₁₀) nanocage which has been decorated with aluminum (Al), carbon (C) and silicon(Si) atoms. The results denote that (NO,NO₂,N₂O) ↔ (Al, C, Si)–B₄N₁₀ are stable complexes with the most stable adsorption site being the center of the cage ring. The partial density of states can estimate a certain charge assembly between gas molecules and (Al, C, Si)–B₄N₁₀ which indicates the competition among dominant complexes of metallic (Al), nonmetallic (C), metalloid/semiconductor (Si). Based on nuclear quadrupole resonance analysis, carbon-doped on B₄N₁₀ has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.1190, 0.1844, and 0.1312 coulomb in NO ↔ C–B₄N₁₀, NO₂ in NO ↔ C–B₄N₁₀, and N₂O in NO ↔ C–B₄N₁₀, respectively, can be an appropriate option with the highest tendency for electron accepting in the adsorption process. Furthermore, the reported results of nuclear magnetic resonance spectroscopy have exhibited that the efficiency of electron accepting for doping atoms on the (Al, C, Si)–B₄N₁₀ through gas molecules adsorption can be ordered as: Si > Al \( \gg \) C that indicates the power of covalent bond between aluminum, carbon, silicon and these NO, NO₂, N₂O towards toxic gas removal from air. In fact, the adsorption of gas molecules can introduce spin polarization on the (Al, C, Si)–B₄N₁₀ which indicates that these surfaces might be applied as magnetic scavenging surface as a gas detector. Regarding infrared spectroscopy, doped nanocages of C–B₄N₁₀ and Si–B₄N₁₀ for NO, Al–B₄N₁₀ and Si–B₄N₁₀ for NO₂, Al–B₄N₁₀ and C–B₄N₁₀ for N₂O, respectively, have the most fluctuations and the highest adsorption tendency for gas molecules which can address specific questions on the individual effect of charge carriers (gas molecule-nanocage), as well as doping atoms on the overall structure. Based on the results of \(\Delta G_{{{\text{ads}}}}^{{\text{o}}}\) amounts in this research, the maximum efficiency of Al, C, Si atoms doping of B₅N₁₀ for gas molecules adsorption depends on the covalent bond between NO, NO₂, N₂O molecules and (Al, C, Si)–B₄N₁₀ as a potent sensor for air pollution removal.

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嵌入式 BN 纳米结构作为空气污染清除气体探测器的选择性和灵敏度评估：一项理论研究

摘要本文旨在研究一氧化氮（NO）、氧化氮（NO2）和氧化亚氮（N2O）等有毒气体分子在装饰有铝（Al）、碳（C）和硅（Si）原子的氮化硼（B5N10）纳米笼表面吸附时的结构、电磁和热力学性质。结果表明，（NO,NO2,N2O）↔（Al,C,Si）-B4N10 是稳定的配合物，最稳定的吸附位点是笼环的中心。偏态密度可以估算出气体分子与（Al, C, Si）-B4N10 之间的某种电荷集合，这表明金属（Al）、非金属（C）、金属类/半导体（Si）的主要络合物之间存在竞争。根据核四极共振分析，掺碳的 B4N10 的电势波动最小，负原子电荷最高，在 NO ↔ C-B4N10 中分别为 0.1190、0.1844 和 0.1312 库仑，在 NO ↔ C-B4N10 中为 NO2，在 NO ↔ C-B4N10 中为 N2O，可以作为吸附过程中接受电子倾向最高的合适选择。此外，已报道的核磁共振光谱结果表明，通过气体分子吸附掺杂在（Al、C、Si）-B4N10 上的原子接受电子的效率可排序为Si > Al \( \gg \) C 表明铝、碳、硅与这些 NO、NO2、N2O 之间的共价键对去除空气中有毒气体的作用力。事实上，气体分子的吸附可以在（铝、碳、硅）-B4N10 上引入自旋极化，这表明这些表面可以用作磁性清除表面，作为气体探测器。在红外光谱方面，掺杂C-B4N10和Si-B4N10的纳米笼对NO，掺杂Al-B4N10和Si-B4N10的纳米笼对NO2，掺杂Al-B4N10和C-B4N10的纳米笼对N2O，分别具有最大的波动性和最高的气体分子吸附倾向，这可以解决电荷载体（气体分子-纳米笼）以及掺杂原子对整体结构的单独影响的具体问题。根据本研究中的（△ G_{{\text{ads}}}}^{{\text{o}}}）量结果，B5N10中Al、C、Si原子掺杂对气体分子的最大吸附效率取决于NO、NO2、N2O分子与（Al、C、Si）-B4N10之间的共价键，而（Al、C、Si）-B4N10是去除空气污染的有效传感器。

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

Russian Journal of Physical Chemistry B 化学-物理：原子、分子和化学物理

CiteScore

2.20

自引率

71.40%

发文量

106

审稿时长

4-8 weeks

期刊介绍： Russian Journal of Physical Chemistry B: Focus on Physics is a journal that publishes studies in the following areas: elementary physical and chemical processes; structure of chemical compounds, reactivity, effect of external field and environment on chemical transformations; molecular dynamics and molecular organization; dynamics and kinetics of photoand radiation-induced processes; mechanism of chemical reactions in gas and condensed phases and at interfaces; chain and thermal processes of ignition, combustion and detonation in gases, two-phase and condensed systems; shock waves; new physical methods of examining chemical reactions; and biological processes in chemical physics.