Enhanced adsorption and sensing properties of Ptn(n=1,3)-doped SnS2 monolayers for warfare toxic gases: A DFT Study

IF 4.1 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Sensors and Actuators A-physical Pub Date : 2024-11-08 DOI:10.1016/j.sna.2024.116044

Zhaoheng Meng , Tianhong Xia , Zhenhao Wang , Xiaofang Hu

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Abstract

Toxic gases have been extensively employed in warfare, spanning from the deployment of irritant tear gas to fatal nerve gas. These chemical armaments have caused significant damage and casualties in times of conflict. This study explores the adsorption properties and sensing mechanisms of three chemical warfare agents(chlorine Cl₂, phosgene COCl₂, chloropicrin CCl₃NO₂) on both pristine SnS₂ and doped SnS₂ using density functional theory (DFT). The results highlight the superior adsorption energy, charge transfer efficiency, and band structure of doped Pt_n/SnS₂ (n=1,3) compared to pristine SnS₂. Pt/SnS₂ exhibits exceptional adsorption capabilities for all three war gases. Under specific conditions, Pt₃/SnS₂(cluster) emerges as an ideal material for detecting Cl₂ and CCl₃NO₂, while also serving as an effective adsorbent for COCl₂ gas. This research serves as a valuable reference for sensor performance studies grounded in first-principles theory, showcasing the potential of doped Pt₃/SnS₂ as a viable sensor for warfare gases. The insights from this study contribute to the development of advanced poison gas sensors, facilitating improvements in poison gas detection and prevention capabilities.

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增强 Ptn（n=1,3）掺杂 SnS2 单层对战争有毒气体的吸附和传感特性：DFT 研究

有毒气体在战争中被广泛使用，从刺激性催泪瓦斯到致命的神经毒气。这些化学武器在冲突期间造成了巨大的破坏和人员伤亡。本研究利用密度泛函理论（DFT）探讨了三种化学战剂（氯Cl2、光气COCl2、氯化苦CCl3NO2）在原始SnS2和掺杂SnS2上的吸附特性和传感机制。结果表明，与原始 SnS2 相比，掺杂 Ptn/SnS2（n=1,3）的吸附能、电荷转移效率和能带结构都更出色。Pt/SnS2 对所有三种战争气体都表现出卓越的吸附能力。在特定条件下，Pt3/SnS2（簇）成为检测 Cl2 和 CCl3NO2 的理想材料，同时也是 COCl2 气体的有效吸附剂。这项研究为基于第一原理理论的传感器性能研究提供了宝贵的参考，展示了掺杂 Pt3/SnS2 作为战争气体传感器的潜力。本研究的见解有助于开发先进的毒气传感器，提高毒气检测和预防能力。

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来源期刊

Sensors and Actuators A-physical 工程技术-工程：电子与电气

CiteScore

8.10

自引率

6.50%

发文量

630

审稿时长

49 days

期刊介绍： Sensors and Actuators A: Physical brings together multidisciplinary interests in one journal entirely devoted to disseminating information on all aspects of research and development of solid-state devices for transducing physical signals. Sensors and Actuators A: Physical regularly publishes original papers, letters to the Editors and from time to time invited review articles within the following device areas: • Fundamentals and Physics, such as: classification of effects, physical effects, measurement theory, modelling of sensors, measurement standards, measurement errors, units and constants, time and frequency measurement. Modeling papers should bring new modeling techniques to the field and be supported by experimental results. • Materials and their Processing, such as: piezoelectric materials, polymers, metal oxides, III-V and II-VI semiconductors, thick and thin films, optical glass fibres, amorphous, polycrystalline and monocrystalline silicon. • Optoelectronic sensors, such as: photovoltaic diodes, photoconductors, photodiodes, phototransistors, positron-sensitive photodetectors, optoisolators, photodiode arrays, charge-coupled devices, light-emitting diodes, injection lasers and liquid-crystal displays. • Mechanical sensors, such as: metallic, thin-film and semiconductor strain gauges, diffused silicon pressure sensors, silicon accelerometers, solid-state displacement transducers, piezo junction devices, piezoelectric field-effect transducers (PiFETs), tunnel-diode strain sensors, surface acoustic wave devices, silicon micromechanical switches, solid-state flow meters and electronic flow controllers. Etc...