First-principles study on the gas sensing properties of precious metal modified(Ag, Au) Janus MoSeTe for lithium ion thermal runaway gas

IF 8.1 1区工程技术 Q1 ENGINEERING, CHEMICAL

Separation and Purification Technology Pub Date : 2024-06-01 DOI:10.1016/j.seppur.2024.128260

Chaowen Xue, Long Lin, Kun Xie, Chao Zhang, Pengtao Wang

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Abstract

Lithium-ion thermal runaway will cause great damage to human life safety and property safety, we studied the gas sensitivity of Janus MoSeTe to lithium-ion thermal runaway gas to detect accidents. We performed first-principles simulations of Ag and Au modified MoSeTe monolayers and their sensing properties for C₂H₄, CH₄ and CO, and studied their electronic properties and sensing properties. The results show that the introduction of Ag and Au will improve the gas adsorption effect, especially the adsorption effect of Ag-MoSeTe.When the temperature rises to 498 K, the gas molecules can be desorbed from the material surface in a very short time. In addition, the effect of biaxial strain on the adsorption of CH₄ gas molecules was analyzed, and it was found that Ag-MoSeTe had stronger sensing performance for CH₄ under biaxial strain. These studies are of great significance for the manufacture of lithium ion thermal runaway gas, and provide a theoretical basis for further exploration of MoSeTe-based material sensors.

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贵金属修饰（Ag、Au）Janus MoSeTe 对锂离子热失控气体传感特性的第一性原理研究

锂离子热失控将对人类的生命安全和财产安全造成巨大损害，我们研究了 Janus MoSeTe 对锂离子热失控气体的气体灵敏度，以检测事故。我们对Ag和Au修饰的MoSeTe单层及其对C2H4、CH4和CO的传感特性进行了第一性原理模拟，研究了它们的电子特性和传感特性。结果表明，Ag 和 Au 的引入会改善气体的吸附效果，尤其是 Ag-MoSeTe 的吸附效果。此外，还分析了双轴应变对 CH4 气体分子吸附的影响，发现 Ag-MoSeTe 在双轴应变下对 CH4 具有更强的传感性能。这些研究对锂离子热失控气体的制造具有重要意义，并为进一步探索基于 MoSeTe 的材料传感器提供了理论依据。

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来源期刊

Separation and Purification Technology 工程技术-工程：化工

CiteScore

14.00

自引率

12.80%

发文量

2347

审稿时长

43 days

期刊介绍： Separation and Purification Technology is a premier journal committed to sharing innovative methods for separation and purification in chemical and environmental engineering, encompassing both homogeneous solutions and heterogeneous mixtures. Our scope includes the separation and/or purification of liquids, vapors, and gases, as well as carbon capture and separation techniques. However, it's important to note that methods solely intended for analytical purposes are not within the scope of the journal. Additionally, disciplines such as soil science, polymer science, and metallurgy fall outside the purview of Separation and Purification Technology. Join us in advancing the field of separation and purification methods for sustainable solutions in chemical and environmental engineering.