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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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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Construction of ZnO/MnO2 heterostructure for enhanced ammonia sensitive performances at room temperature

Applied Surface Science, Journal Year: 2025, Volume and Issue: 702, P. 163362 - 163362

Published: April 26, 2025

Language: Английский

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Synthesis and Mechanism of a Green Scale and Corrosion Inhibitor

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(18), P. 10150 - 10150

Published: Sept. 21, 2024

A new green water treatment agent, a poly(aspartic acid)-modified polymer (PASP/5-AVA), was synthesized using polysuccinimide and 5-aminovaleric acid (5-AVA) in hybrid system. The structure characterized, the scale corrosion inhibition performance were carried out with standard static electrochemical methods, respectively. mechanism explored XRD, XPS, SEM, quantum chemistry calculations. results indicated that PASP/5-AVA exhibited better than PASP maintained efficacy thermal stability of effect for long time. Mechanistic studies interferes normal generation CaCO

Language: Английский

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