B3S 单层对 SO2、CS2、CO2、CH2O、H2O、C2H2 和 CF3H 等大气污染气体的吸附和传感理论研究

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Mohamed J. Saadh, Nizomiddin Juraev, Mohammed Ahmed Mustafa, Anupam Yadav, Razan Nadhim Shaker, Karrar.R. Al-Shami, Ameer H. Al-Rubaye, Salima B. Alsaadi, Ahmed Elawady
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引用次数: 0

摘要

在本研究中,我们借助密度泛函理论(DFT)方法,研究了应用 B3S 单层(B3SML)感知和吸附气态环境中含有 SO2、CS2、CO2、CH2O、H2O、C2H2 和 CF3H 的一些空气污染物的可能性。结果表明,B3SML 在吸附 SO2、H2O 和 C2H2 后发生了很大变化,导致每个络合物的 λmax 分别下降到 1598.5 nm、1418.0 nm 和 1580.0 nm。因此,上述吸附复合物的频率上升,出现了强烈的蓝移。此外,带隙估算结果表明,B3SML 可以选择性地检测到 C2H2 的存在,与所有其他气体相比,其电子信号更清晰、更强烈。此外,这种纳米片还能以良好的信号感知 CS2、CH2O、SO2 和 H2O。因此,它无法识别 CH2O 和 SO2 气体之间的差异。热力学计算结果还表明,B3SML 可以选择性地吸附和破坏 SO2、C2H2 和 H2O 气体。此外,这种吸附剂还能吸附 CH2O 和 CS2 物种,但大约不能吸附 CO2 和 CF3H。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

A theoretical study on adsorption and sensing of SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H air pollutant gases by B3S monolayer

A theoretical study on adsorption and sensing of SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H air pollutant gases by B3S monolayer

In the present work, with the aid of the density functional theory (DFT) method, we have investigated the possibility of applying the B3S monolayer (B3SML) for sensing and adsorption of some air pollutants containing SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H from the gaseous environment. The results showed that after the adsorption of SO2, H2O, and C2H2 by B3SML, big changes took place which led to a decrease of the λmax of each complex down to 1598.5 nm, 1418.0 nm, and 1580.0 nm, respectively. Therefore, the frequencies of the mentioned adsorption complexes rise and strong blueshifts occur. Moreover, the outcomes of the band gap estimations reveal that the B3SML could selectively detect the existence of C2H2 with a clearer and stronger electronic signal compared to all other gases. In addition, this nanosheet is able to sense CS2, CH2O, SO2, and H2O with good signals. Hence, it could not recognize the difference between CH2O and SO2 gases. Also, the results of the thermodynamic calculations indicate that B3SML would selectively adsorb and destruct SO2, C2H2, and H2O gases. Moreover, this sorbent could adsorb CH2O and CS2 species, but it would approximately not adsorb CO2 and CF3H.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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