Adsorption and sensing of SF6 decomposition gases by ruthenium-decorated silicon-doped graphene quantum dots

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 111975 - 111975

Published: Jan. 1, 2025

Language: Английский

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Adsorption and Detection of SF6 Decomposed Toxic Gases (H2S, SO2, SOF2, SO2F2) on Transition Metal (Fe, Ru, Os) Modified WTe2 Monolayer: A DFT Investigation

Journal of environmental chemical engineering, Journal Year: 2025, Volume and Issue: unknown, P. 115545 - 115545

Published: Jan. 1, 2025

Language: Английский

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Investigating transition metal (Fe, Co, Ni)-doped biphenylene network as a sensor for SF6 decomposition molecules detection at the atomic scale

Physica E Low-dimensional Systems and Nanostructures, Journal Year: 2025, Volume and Issue: 168, P. 116178 - 116178

Published: Jan. 9, 2025

Language: Английский

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Exploration of SF6 decomposition gas sensor by TM-decorated GaN monolayer based on DFT method

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112066 - 112066

Published: Feb. 1, 2025

Language: Английский

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Sensing Performance of Cr_n (n = 1–3) Clusters Doped WSe₂ and WTe₂ for Gases in Power Transformer Winding Deformation Fault by DFT Calculation

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

Published: March 27, 2025

In order to verify the adsorption effect of WTe2 on fault gas power transformer winding deformation, this paper uses density functional theory (DFT) study and compare mechanism sensing characteristics three gases (CO, CO2, C2H2) surface WSe2 substrates after cluster doping with Crn (n = 1-3). By analyzing binding energy, band structure, distance, DCD DOS two substrate systems, Cr doped is compared. Higher stability conductivity indicate that beneficial for substrates. CO CO2 have best performance among systems Cr2-WSe2, while C2H2 can be captured by Cr3-WTe2. This also analyzes work function, gap energy gap, further verifying changes described in previous article. addition, recovery time sensitivity are used discuss practical application prospects doping, corresponding conclusions obtained. provides a theoretical basis evaluating preventing deformation failures transformers, new insights into whether as mainstream gas-sensitive material engineering fields.

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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DFT study on the adsorption and sensing of SF6 byproducts“(SO2F2, SO2, SOF2, H2S, and HF)”using Sc and Ti decorated BC6N monolayers

Diamond and Related Materials, Journal Year: 2025, Volume and Issue: unknown, P. 112292 - 112292

Published: April 1, 2025

Language: Английский

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Au-doped PtSe2 monolayer: a first-principles investigation of its potential as a gas-sensitive material for SF6 decomposition gases

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106527 - 106527

Published: April 1, 2025

Language: Английский

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Tuning NO2 selectivity in MoSe2 sensors via metal modification: Fermi-level electronic state control

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115296 - 115296

Published: May 1, 2025

Language: Английский

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Exploring enhanced CFC gas adsorption on Pt decorated graphene-modified sheets: A density functional theory investigation

Diamond and Related Materials, Journal Year: 2024, Volume and Issue: 147, P. 111301 - 111301

Published: June 18, 2024

Language: Английский

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