First-principles study of the adsorption performance of Pd-MoTe2 on decomposition products of perfluorohexanone fire extinguishing agents

IF 1.6 4区化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR

Journal of Fluorine Chemistry Pub Date : 2025-10-01 Epub Date: 2025-09-04 DOI:10.1016/j.jfluchem.2025.110476

Jingjing Liu , Runlong Yang , Yang Li , Benli Liu , Ming Yang , Shuangshuang Tian

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引用次数: 0

Abstract

Perfluorohexanone (C₆F₁₂O) has been widely used in fire suppression systems for energy storage battery. However, toxic gases such as CO, CO₂, HF, and COF₂ produced during extinguishing process pose significant risks to human health and equipment safety, making it essential to monitor them. Recent studies show that metal-doped Transition Metal Dichalcogenides (TMDs) exhibit excellent gas adsorption properties, demonstrating great potential in gas sensing applications. To further explore this potential, Pd doped MoTe₂ is selected in this paper, for which the doping process is simulated and the adsorption properties are systematically investigated. These configurations are analyzed using the Electron Localization Function (ELF), the Independent Gradient Model based on Hirshfeld partition (IGMH), and the Density of States (DOS). Finally, the gas sensing capabilities of Pd-MoTe₂ are comprehensively evaluated to investigate its viability as a sensing material. The results reveal that Pd-MoTe₂ exhibits strong adsorption for CO and COF₂, with adsorption energies of -1.866 eV and -0.935 eV, respectively. Furthermore, the IGMH and ELF analyses confirm the existence of chemical bonding between the CO, COF₂, and the Pd atoms. The DOS study further verifies the phenomenon of orbital hybridization. Additionally, the recovery time of Pd-MoTe₂ requires high temperatures to release CO, but it is ideal for COF₂, making it suitable for the adsorption of CO and the detection of COF₂. The results of this research can provide a theoretical foundation and data support for the application of Pd-MoTe₂.

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Pd-MoTe2对全氟己酮灭火剂分解产物吸附性能的第一性原理研究

全氟己酮（c6f120）广泛应用于储能电池的灭火系统中。然而，灭火过程中产生的CO、CO2、HF和COF2等有毒气体对人类健康和设备安全构成重大风险，因此必须对其进行监测。近年来的研究表明，金属掺杂过渡金属二硫族化物（TMDs）具有优异的气体吸附性能，在气敏领域具有很大的应用潜力。为了进一步挖掘这一潜力，本文选择了Pd掺杂MoTe2，对掺杂过程进行了模拟，并系统地研究了其吸附性能。利用电子局域化函数（ELF）、基于Hirshfeld划分的独立梯度模型（IGMH）和态密度（DOS）对这些构型进行了分析。最后，对Pd-MoTe2的气体传感能力进行了综合评价，以考察其作为传感材料的可行性。结果表明，Pd-MoTe2对CO和COF2具有较强的吸附能力，吸附能分别为-1.866 eV和-0.935 eV。此外，IGMH和ELF分析证实了CO、COF2和Pd原子之间存在化学键。DOS研究进一步证实了轨道杂化现象。另外，Pd-MoTe2的回收时间需要较高的温度才能释放CO，但对COF2的回收时间较理想，适合CO的吸附和COF2的检测。本研究结果可为Pd-MoTe2的应用提供理论基础和数据支持。

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来源期刊

Journal of Fluorine Chemistry 化学-无机化学与核化学

CiteScore

3.80

自引率

10.50%

发文量

审稿时长

33 days

期刊介绍： The Journal of Fluorine Chemistry contains reviews, original papers and short communications. The journal covers all aspects of pure and applied research on the chemistry as well as on the applications of fluorine, and of compounds or materials where fluorine exercises significant effects. This can include all chemistry research areas (inorganic, organic, organometallic, macromolecular and physical chemistry) but also includes papers on biological/biochemical related aspects of Fluorine chemistry as well as medicinal, agrochemical and pharmacological research. The Journal of Fluorine Chemistry also publishes environmental and industrial papers dealing with aspects of Fluorine chemistry on energy and material sciences. Preparative and physico-chemical investigations as well as theoretical, structural and mechanistic aspects are covered. The Journal, however, does not accept work of purely routine nature. For reviews and special issues on particular topics of fluorine chemistry or from selected symposia, please contact the Regional Editors for further details.