Pd4纳米簇修饰碳纳米管结构的密度泛函理论研究

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-01-09 DOI:10.3311/ppch.20522

N. Yuksel, A. Kose, Mehmet Ferdi Fellah

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引用次数: 0

摘要

甲醛是化学过程中使用的挥发性有机化合物之一，它的检测是非常重要的。本研究采用DFT方法研究了Pd4纳米簇修饰碳纳米管(Pd4- cnt)对甲醛分子的吸附和传感。DFT计算采用WB97XD混合方法。吸附能为−8.1 kJ/mol。这种低吸附能证实了极短的恢复时间和弱相互作用的优势。相互作用后，HOMO-LUMO间隙减小了约20%。这一结果表明Pd4-CNT可以在室温下用作传感器。

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Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure

The sensing of formaldehyde, one of the volatile organic compounds used in chemical processes, is very important. In this study, the adsorption and sensing of formaldehyde molecule on Pd4 nanocluster decorated carbon nanotube (Pd4-CNT) was investigated by using DFT method. The WB97XD hybrid method was used in DFT calculations. The adsorption energy value was calculated as −8.1 kJ/mol. This low adsorption energy confirms the very short recovery time and the predominance of weak interactions. There was a decrease of approximately 20% in the HOMO-LUMO gap after the interaction. This result shows that the Pd4-CNT can be used as a sensor at room temperature.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.