DFT Study of Metal (Ag, Au, Pt)-Modified SnS₂ for Adsorption of SF₆ Decomposition Gases in Gas-Insulated Switchgear

Langmuir, Год журнала: 2024, Номер 40(13), С. 7049 - 7059

Опубликована: Март 23, 2024

In this study, the gas-sensitive response of metal (Ag, Au, Pt)-modified SnS2 toward SF6 decomposition gases (SOF2, SO2F2, SO2, H2S) in gas-insulated switchgear was studied by analyzing adsorption structure, band charge transfer, and density states based on functional theory. The results show that four target pristine belongs to weak physical adsorption. Compared with SnS2, energy transition atom-modified monolayer has been improved a certain extent capacity these obviously improved. Moreover, recovery time Ag-SnS2/SOF2, Ag-SnS2/SO2F2, Au-SnS2/SOF2, Au-SnS2/SO2F2, Pt-SnS2/SO2F2 is too short, indicating conditions have poor sensitivity are not suitable as detection materials for gases. According different changes conductivity during adsorption, it provides feasible solution detect each gas. This theoretical study effectively explained sensing properties between metal-modified monolayers

Язык: Английский

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Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases

Surfaces and Interfaces, Год журнала: 2024, Номер 45, С. 103910 - 103910

Опубликована: Янв. 20, 2024

Язык: Английский

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DFT study of Cun (n = 1–3) cluster-modified WSe2 monolayers for the detection of SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2)

Surfaces and Interfaces, Год журнала: 2024, Номер 52, С. 104904 - 104904

Опубликована: Авг. 11, 2024

Язык: Английский

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Cr2-modified g-CN interface: A novel gas sensitive material for decomposition products of green insulating gas CF3SO2F

Surfaces and Interfaces, Год журнала: 2024, Номер 46, С. 104077 - 104077

Опубликована: Фев. 17, 2024

Язык: Английский

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Quantum-level investigation of air decomposed pollutants gas sensor (Pd-modified g-C3N4) influenced by micro-water content.

Chemosphere, Год журнала: 2024, Номер 358, С. 142198 - 142198

Опубликована: Апрель 30, 2024

Язык: Английский

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Exploration of SF6 and its decomposed gases in adsorption and sensing (four modified WSe2 monolayers at quantum level)

Surfaces and Interfaces, Год журнала: 2024, Номер 51, С. 104606 - 104606

Опубликована: Июнь 18, 2024

Язык: Английский

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DFT Study of Boron Nitride Nanotubes Modified with Metal Oxide Clusters (CrO₃, MoO₃, and WO₃) as Sensing Materials for Acetone Detection

ACS Applied Nano Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 9, 2025

Язык: Английский

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Bimetallic Phthalocyanine Monolayers as Promising Materials for Toxic H₂S, SO₂, and SOF₂ Gas Detection: Insights from DFT Calculations

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Фев. 6, 2025

The development of a high-performance gas sensor for the rapid and efficient detection harmful SF6 decomposition gases (H2S, SO2, SOF2) is crucial equipment environmental monitoring safeguarding human health. In this work, first-principles calculations were conducted to assess adsorption performance sensing characteristics these on two-dimensional metal-dimer-modified phthalocyanine (Mn2Pc, Tc2Pc, MnTcPc) surfaces. results demonstrate that Mn2Pc, MnTcPc monolayers possess enhanced structural stability. monolayer materials show strong capabilities (|Eads| > 0.90 eV) significant electron transfer (|Qt| 0.017 e) interact favorably with aforementioned toxic gases, indicating their superior capacities SOF2, H2S. microscopic interaction mechanisms between SF6-decomposed molecules nanosheets are elucidated through analyses density distribution, differential charge states. Furthermore, upon absorption H2S, work function band gap energy undergo changes, magnetic moments also exhibit substantial alterations, suggesting high sensitivity SOF2. Considering balance strength, sensitivity, recovery time, single-layer films deemed be gas-sensing potential, suitable sustainable sensors targeting SOF2 effective capabilities.

Язык: Английский

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Theoretical investigations of adsorption and sensing properties of M2Pc (M=Cr, Mo) monolayers towards volatile organic compounds

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2025, Номер unknown, С. 136750 - 136750

Опубликована: Март 1, 2025

Язык: Английский

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Ni-doped ZrSe ₂ monolayer as a promising NO ₂ and O ₃ gas sensor in ring main unit: A first-principles study

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Май 7, 2025

Язык: Английский

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