DFT investigation of NH3 trapping and sensing by metal-decorated SnC nanosheets

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2025-06-11 DOI:10.1016/j.matlet.2025.138924

Kevin J. García-Caraveo , Ángel R. Montoya-García , Lucia G. Arellano , Álvaro Miranda , Luis A. Pérez , Miguel Cruz-Irisson

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Abstract

In this study, the adsorption capacity and properties of metal-decorated tin carbide nanosheets (2D-SnC) for NH₃ detection were investigated. Li- and Na-decorated 2D-SnC exhibited strong adsorption energies, with recovery times of 9 h and 3.97 s, respectively—both significantly longer than the 329 ns recovery time observed for pristine 2D-SnC. In contrast, K-decorated 2D-SnC showed weak adsorption energy for NH₃ molecules, with a rapid recovery time of 26.5 ns. Additionally, NH₃ adsorption induced only a slight modification in the bandgap of metal-decorated 2D-SnC. Notably, the pristine and K-decorated 2D-SnC demonstrated high sensitivity to NH₃, highlighting their potential for gas sensing applications. Meanwhile, Li-decorated 2D-SnC is an effective nanostructure for NH₃ capture. The nanosheets revealed minor structural variations at 298 K, indicating their thermal stability at this temperature.

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金属修饰SnC纳米片对NH3捕获和传感的DFT研究

研究了金属修饰碳化锡纳米片（2D-SnC）对NH3的吸附性能。Li修饰的2D-SnC和na修饰的2D-SnC表现出较强的吸附能，其吸附时间分别为9 h和3.97 s，均明显高于原始2D-SnC的329 ns。相比之下，k修饰的2D-SnC对NH3分子的吸附能较弱，恢复时间为26.5 ns。此外，NH3的吸附对金属修饰的2D-SnC的带隙只有轻微的改变。值得注意的是，原始的和k修饰的2D-SnC对NH3表现出高灵敏度，突出了它们在气体传感应用中的潜力。同时，li修饰的2D-SnC是捕获NH3的有效纳米结构。在298 K时，纳米片的结构发生了微小的变化，表明其在该温度下具有热稳定性。

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

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive