天然材料山柰酚和芹菜素用于有害 CO 和 CO2 气体检测的 DFT 研究

IF 5.45 Q1 Physics and Astronomy Nano-Structures & Nano-Objects Pub Date : 2024-05-01 DOI:10.1016/j.nanoso.2024.101197

Ali Basem , Saade Abdalkareem Jasim , Mohamed J. Saadh , Eissa N. Nasser , Abdullah Hasan Jabbar , Nizomiddin Juraev , M. Alaraj , Hussam Abdali Abdulridui , Anupam Yadav

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引用次数: 0

摘要

本研究采用 DFT 方法研究了两种类黄酮化合物（堪非醇和芹菜素）的化学和结构属性。这两种化合物被认为是最有希望成为高灵敏度气体传感器的选择。通过 DFT 计算，研究了典型气体分子对山奈酚和芹菜素的吸附行为。由于芹菜素（山柰醇）具有相当高的电荷转移（CT）能力，因此可以灵敏地响应一氧化碳和二氧化碳分子的物理吸附。特别是，吸收一氧化碳和二氧化碳会显著提高传输性能，这使得芹菜素（堪非醇）成为灵敏检测一氧化碳和二氧化碳分子的合适选择。为了研究天然产品在感知有毒气体方面的潜在应用，我们深信这项工作能为研究小组提供指导。

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A DFT study of natural-based materials kaempferol and apigenin for hazardous CO and CO2 gas detection

In this research, the chemical and structural attributes of two flavonoid compounds, Kaempferol and Apigenin, have been investigated employing DFT. These compounds are considered the most promising options for high-sensitivity gas sensors. Applying DFT computations, the adsorption behaviour of typical gas molecules over Kaempferol and Apigenin was studied. Apigenin (Kaempferol) could respond to physisorption of CO and CO₂ molecules sensitively due to their considerable charge transfer (CT). Particularly, notable progress in transport performance is induced by absorption of both CO and CO₂, which makes Apigenin (Kaempferol) an appropriate option to detect CO and CO₂ molecules sensitively. In order to examine potential application of natural products in sensing toxic gases, we deeply believe that this work supplies guidance for research groups.

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来源期刊

Nano-Structures & Nano-Objects Physics and Astronomy-Condensed Matter Physics

CiteScore

9.20

自引率

0.00%

发文量

审稿时长

22 days

期刊介绍： Nano-Structures & Nano-Objects is a new journal devoted to all aspects of the synthesis and the properties of this new flourishing domain. The journal is devoted to novel architectures at the nano-level with an emphasis on new synthesis and characterization methods. The journal is focused on the objects rather than on their applications. However, the research for new applications of original nano-structures & nano-objects in various fields such as nano-electronics, energy conversion, catalysis, drug delivery and nano-medicine is also welcome. The scope of Nano-Structures & Nano-Objects involves: -Metal and alloy nanoparticles with complex nanostructures such as shape control, core-shell and dumbells -Oxide nanoparticles and nanostructures, with complex oxide/metal, oxide/surface and oxide /organic interfaces -Inorganic semi-conducting nanoparticles (quantum dots) with an emphasis on new phases, structures, shapes and complexity -Nanostructures involving molecular inorganic species such as nanoparticles of coordination compounds, molecular magnets, spin transition nanoparticles etc. or organic nano-objects, in particular for molecular electronics -Nanostructured materials such as nano-MOFs and nano-zeolites -Hetero-junctions between molecules and nano-objects, between different nano-objects & nanostructures or between nano-objects & nanostructures and surfaces -Methods of characterization specific of the nano size or adapted for the nano size such as X-ray and neutron scattering, light scattering, NMR, Raman, Plasmonics, near field microscopies, various TEM and SEM techniques, magnetic studies, etc .