Carborazine doped nanographene (CBNG) sheet as a promising NO2 gas sensor: A theoretician’s approach

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-11-06 DOI:10.1016/j.comptc.2024.114977

Subhadip Ghosh, Prasanta K. Nandi

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Abstract

Nanographenes (NGs) are a distinct section of graphene in which the dangling bonds are saturated with hydrogen atoms (C₄₂H₁₈). This confinement in size results in unique properties and potential applications. The density functional theory (DFT) is used to investigate the reactivity and electronic sensitivity of a model carborazine (B₂C₂N₂) ring doped nanographene (CBNG) for detecting NO₂ gas. In CBNG/NO₂ complex, one oxygen atom of the NO₂ molecule is positioned at a distance of 2.93Ả from the center of the B₂C₂N₂ ring, with an adsorption energy −6.2 kcal/mol. The adsorption energy of NO₂ on CBNG is apparently larger than those of other gas molecules, which fall between the suitable range of strong physical adsorption and weak chemical adsorption. Upon NO₂ adsorption, the band gap of CBNG sheet reaches 62.4 %. The outcome of the present study may be exploited in the industry, particularly in the synthesis of effective NO₂ gas sensors.

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掺杂硼嗪的纳米石墨烯（CBNG）薄片是一种前景广阔的二氧化氮气体传感器：理论家的方法

纳米石墨烯（NGs）是石墨烯的一个独特部分，其中的悬键被氢原子（C42H18）饱和。这种尺寸限制带来了独特的性能和潜在的应用。本文采用密度泛函理论（DFT）研究了掺杂硼嗪（B2C2N2）环的纳米石墨烯（CBNG）模型在检测二氧化氮气体时的反应性和电子灵敏度。在 CBNG/NO2 复合物中，NO2 分子的一个氧原子位于距离 B2C2N2 环中心 2.93 英里处，吸附能为 -6.2 kcal/mol。二氧化氮在 CBNG 上的吸附能明显大于其他气体分子，介于强物理吸附和弱化学吸附的合适范围之间。吸附 NO2 后，CBNG 片材的带隙达到 62.4%。本研究成果可用于工业领域，特别是合成有效的二氧化氮气体传感器。

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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.