Density functional theory study of adsorption of dissolved gas in transformer oil on Nb -doped SnS2 monolayer

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-08-15 DOI:10.1016/j.susc.2025.122836

Chunlu Wan , Junhua Wang , Xia Deng , Miao Wang , Xiaolan Yang

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Abstract

Based on the density functional theory (DFT), It was found that the adsorption capacity of C₂H₂, CO and H₂ on intrinsic SnS₂ was weak, and CH₄ on intrinsic SnS₂ was strong. Meanwhile, the adsorption energies of these five gas molecules on their surfaces are increased to different degrees. Among them, the adsorption capacity of C₂H₂ on Nb/SnS₂ is stronger, with an adsorption energy of -1.365 eV. From the point of view of the recovery time after adsorption of the gases, at a temperature equal to 498 K, the recovery time of C₂H₂ gas molecules on Nb/SnS₂ is 64.5 s, which makes it a promising gas-sensitive sensor for C₂H₂. The results show that the replacement of S atoms by Nb atoms in the doping of SnS₂ improves the gas adsorption performance of the SnS₂ material, and at the same time, its preparation method is close to the reality, and it can be considered to be used as a material for making gas sensors.

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掺铌SnS2单层吸附变压器油中溶解气体的密度泛函理论研究

基于密度泛函理论（DFT），发现C2H2、CO和H2在本征SnS2上的吸附能力较弱，CH4在本征SnS2上的吸附能力较强。同时，这五种气体分子在其表面的吸附能都有不同程度的提高。其中，C2H2对Nb/SnS2的吸附能力较强，吸附能为-1.365 eV。从气体吸附后的回收时间来看，在498 K的温度下，C2H2气体分子在Nb/SnS2上的回收时间为64.5 s，是一种很有前途的C2H2气敏传感器。结果表明，SnS2掺杂中以Nb原子取代S原子提高了SnS2材料的气体吸附性能，同时其制备方法接近实际，可以考虑作为制作气体传感器的材料。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.