Adsorption and detection analysis of metal clusters (Pt3, Rh3) modified WTe2 monolayers to dissolved gases (CO, CO2, H2, C2H2) in transformer oil: A density functional theory study

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: 700, P. 134670 - 134670

Published: July 1, 2024

Language: Английский

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First-Principles Investigation of Transition Metal (Co, Rh, and Ir)-Modified WS₂ Monolayer Membranes: Adsorption and Detection of SF₆ Decomposition Gases

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(11), P. 13379 - 13391

Published: June 3, 2024

At high temperatures, the rapid and effective detection of SF6 decomposition gas is a major challenge. Therefore, online at temperatures for Gas Insulated Switchgear fault diagnosis necessary. In this work, first-principles calculations are used to examine adsorption sensing properties pristine WS2 transition metal Co, Rh, Ir-modified toward H2S, SO2, SOF2, SO2F2. Our study delved into energy mechanisms each system, exploring various aspects including energy, band gap, electron density, frontier orbital theory, conductivity, recovery time. The findings indicate that surface exhibits excellent capabilities decomposed gases. Co-WS2 has good performance SOF2 can achieve faster desorption these three gases (598 K). SO2F2 be desorbed rapidly (0.65 s) from Rh-WS2 room temperature, selectivity Interestingly, Ir-WS2 remains difficult desorb even H2S (−2.642 eV), SO2 (−2.260 (−1.945 (−2.841 eV) as scavenger four simulation experiments in aim investigate advantages detecting

Language: Английский

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Density functional theory study of CuO-modified Janus HfSSe monolayer for adsorption and sensing of SF6 decomposition gases

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 141881 - 141881

Published: Jan. 1, 2025

Language: 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, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 9, 2025

Language: Английский

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Gas sensitivity research of transition metal (Fe, Zr, Ta, Tc) doped boron nitride nanosheets against indoor toxic gases (CH2O, NH3, Benzene): A DFT perspective

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 52, P. 104837 - 104837

Published: July 23, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 51, P. 104606 - 104606

Published: June 18, 2024

Language: Английский

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Surface reaction mechanisms research of Cun and Pdn (n=1–3) clusters modified MoSTe for fault gases in oil-immersed transformers

Journal of Alloys and Compounds, Journal Year: 2024, Volume and Issue: 1002, P. 175404 - 175404

Published: July 2, 2024

Language: Английский

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Noble Metal (Cu, Ag, Au) Modified PdPS Monolayers for Adsorption of SF₆ Decomposition Gases (H₂S, SO₂, SOF₂, and SO₂F₂): A Density Functional Theory Investigation

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(22), P. 26017 - 26031

Published: Nov. 7, 2024

Sulfur hexafluoride (SF6) is extensively employed in gas-insulated switchgear (GIS) due to its exceptional insulating and arc-extinguishing properties. However, operational failures like arcing or overheating can lead the decomposition of SF6, releasing various gases such as H2S, SO2, SOF2, SO2F2, depending on fault type. The urgent need for efficient real-time sensors detect these highlighted. This study examines adsorption characteristics sensing materials based palladium phosphide (PdPS) composites with noble metals (Cu, Ag, Au) utilizing first-principles density functional theory simulations. analysis includes parameters distance, charge density, binding energy, transfer, molecular frontier orbitals, desorption kinetics. Optimal embedding sites were identified at TP positions PdPS surface, yielding energies −1.529 eV Cu, −0.987 −1.04 Au. Notably, while pristine exhibited unfavorable profiles, Cu-PdPS composite demonstrated significant capabilities −1.359 −1.245 −0.902 −0.806 SO2F2. Desorption kinetics reveal that Cu-modified system offers rapid times, notably 4.24 s SO2F2 room temperature, positioning it an excellent candidate ambient detection. Additionally, configuration shows enhanced versatility across varying temperatures, particularly excelling high-temperature conditions. findings underscore potential PdPS-based developing advanced sensors, paving way integrating low-power, high-sensitivity monitoring systems SF6 gas detection GIS applications, implications future research toward AI-driven models quantitative mixture analysis.

Language: Английский

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Biaxila strain modulated high anisotropic gas-sensing performance of C5N-based two-dimensional devices: A first-principles study

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 48, P. 104277 - 104277

Published: April 15, 2024

Language: Английский

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Study on the adsorption mechanism of typical SF6 decomposition products SOF2 and SO2F2 on the γ-Al2O3(110) surface: A first-principles study

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 131478 - 131478

Published: Jan. 1, 2025

Language: Английский

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