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Adsorption of indoor hazardous gases on Zn and ZnO modified MoS2 monolayers: A first-principles study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-02-07 DOI:10.1016/j.chemphys.2025.112634

Jiantao Yin , Yipeng Chen , Yanhui Liu , Fengxing Jiang , Huanhuan Qiu , Rongri Tan

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引用次数: 0

Abstract

The detection of indoor hazardous gases is crucial for safeguarding human health, while MoS

_{2}

shows great potential in absorbing harmful indoor gases. However, the adsorption performance of MoS

_{2}

monolayer is still very limited. In this study, first-principles theoretical calculations are employed to investigate the adsorption performance of Zn and ZnO modified MoS

_{2}

towards NH

_{3}

, HCHO and C

_{6}

_{6}

. We systematically examined the thermal stability, gas adsorption mechanisms and practical application potential of three modified MoS

_{2}

(Zn-MoS

_{2}

, ZnO-MoS

_{2}

and ZnO+Zn-MoS

_{2}

). The results reveal that modified MoS

_{2}

exhibits excellent conductivity and gas adsorption capabilities. Specifically, both ZnO-MoS

_{2}

and ZnO+Zn-MoS

_{2}

exhibit strong chemisorption with the HCHO molecule, demonstrating adsorption energies of -1.915 eV and -1.985 eV, respectively. Furthermore, when the temperature reaches 348 K, ZnO-MoS

_{2}

shows high sensitivity (249%) and excellent recovery capability (4.2 S) towards C

_{6}

_{6}

, indicating its potential advantages in the development of recyclable C

_{6}

_{6}

sensors. This research provides theoretical insights into utilizing MoS

_{2}

-based sensors for detecting indoor hazardous gases.

查看原文本刊更多论文

Zn和ZnO改性二硫化钼单层吸附室内有害气体的第一性原理研究

室内有害气体的检测对于保障人体健康至关重要，而二硫化钼在吸收室内有害气体方面显示出巨大的潜力。然而，二硫化钼单层的吸附性能仍然非常有限。本研究采用第一性原理理论计算研究了Zn和ZnO修饰的MoS2对NH3、HCHO和C6H6的吸附性能。系统考察了三种改性MoS2 （Zn-MoS2、ZnO-MoS2和ZnO+Zn-MoS2）的热稳定性、气体吸附机理和实际应用潜力。结果表明，改性二硫化钼具有优异的导电性能和气体吸附性能。其中，ZnO- mos2和ZnO+Zn-MoS2与HCHO分子均表现出较强的化学吸附，吸附能分别为-1.915 eV和-1.985 eV。此外，当温度达到348 K时，ZnO-MoS2对C6H6表现出较高的灵敏度（249%）和优良的回收能力（4.2 S），表明其在开发可回收C6H6传感器方面具有潜在的优势。本研究为利用基于mos2的传感器检测室内有害气体提供了理论见解。

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

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.