DFT investigation of BN, AlN, and SiC fullerene sensors for arsine gas detection and removal

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Main Group Chemistry Pub Date : 2022-01-19 DOI:10.3233/mgc-210145

S. Jasim, H. H. Kzar, A. Jalil, M. Kadhim, M. Mahmoud, M. Al-Gazally, Hind Ali Nasser, Z. Ahmadi

引用次数: 3

Abstract

Quantum chemical density functional theory (DFT) calculations were performed to investigate the adsorption of arsine (AsH3) gaseous substance at the surface of representative models of boron nitride (B16N16), aluminum nitride (Al16N16), and silicon carbide (Si16C16) fullerene-like nanocages. The results indicated that the adsorption processes of AsH3 could be taken place by each of B16N16, Al16N16, and Si16C16 nanocages. Moreover, the electronic molecular orbital properties indicated that the electrical conductivity of nanocages were changed after the adsorption processes enabling them to be used for sensor applications. To analyze the strength of interacting models, the quantum theory of atoms in molecules (QTAIM) was employed. As a typical achievement of this work, it could be mentioned that the investigated Si16C16 fullerene-like nanocage could work as a suitable adsorbent for the AsH3 gaseous substance proposing gas-sensor role for the Si16C16 fullerene-like nanocage.

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氮化硼、氮化铝和碳化硅富勒烯传感器用于砷气体检测和去除的DFT研究

采用量子化学密度泛函理论(DFT)研究了氮化硼(B16N16)、氮化铝(Al16N16)和碳化硅(Si16C16)类富勒烯纳米笼的代表性模型表面对砷(AsH3)气体的吸附。结果表明，B16N16、Al16N16和Si16C16纳米笼均可吸附AsH3。此外，电子分子轨道性质表明，纳米笼的电导率在吸附过程后发生了变化，使其能够用于传感器应用。为了分析相互作用模型的强度，采用了分子原子量子理论(QTAIM)。作为这项工作的一个典型成果，可以提到所研究的Si16C16类富勒烯纳米笼可以作为AsH3气态物质的合适吸附剂，这表明Si16C16类富勒烯纳米笼具有气体传感器的作用。

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

Main Group Chemistry 化学-化学综合

CiteScore

2.00

自引率

26.70%

发文量

审稿时长

>12 weeks

期刊介绍： Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.