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, Год журнала: 2024, Номер 7(22), С. 26017 - 26031

Опубликована: Ноя. 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.

Язык: Английский

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First principle study of electronic, magnetic and optical properties of X-doped (X=Fe, Co and Cu) boron nitride nanotubes and its applications

Applied Physics A, Год журнала: 2025, Номер 131(2)

Опубликована: Янв. 27, 2025

Язык: Английский

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Ab-Initio Study of Ru_n and Rh_n (n = 1–3) Nanoclusters on Monolayer MoSSe for Sensing Industrial Toxic Gases

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

Опубликована: Март 21, 2025

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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Dual-configuration Pd4 facilitates Janus SnSSe monolayer capture of electrical equipment fault gases (C2H2, C2H4, CO): A DFT Study

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2024, Номер unknown, С. 136015 - 136015

Опубликована: Дек. 1, 2024

Язык: Английский

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Theoretical Investigation of Rhodium-Decorated Gallium Nitride Nanotubes for Sulfur Hexafluoride Decomposition Products Sensing and Scavenging Applications

Langmuir, Год журнала: 2024, Номер 40(45), С. 24086 - 24094

Опубликована: Ноя. 1, 2024

Gas-insulated switchgear (GIS) plays an important role as a modern power distribution device in plants and stations, which is commonly filled with SF6 insulating gas. During the equipment operation, inevitable partial discharge causes to be broken down into gas (SF4, SOF2, SO2, H2S), degrades insulation performance of GIS. This paper devoted detection removal SF4 are not conducive insulation, by exploring new gas-sensing materials for characteristic detection. Based on first-principles calculation, one hand, most stable adsorption configurations rhodium-decorated gallium nitride nanotubes (Rh-GaNNTs) systems were obtained. On other doping mechanisms analyzed band structure, density states, deformation charge density, molecular orbital theory. Subsequently, gas-sensitive Rh-GaNNTs these four impurity gases was evaluated analyzing sensing response recovery time. The stability time ranked > SOF2 SO2 H2S; order influence sensitivity H2S ≈ SOF2. Calculation results show potential Rh-doped surfaces reusable sensors suggest their use scavengers remove especially

Язык: Английский

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Selectivity Tailoring of Polyaniline-based Gas Sensors towards Amine Homologs by Adsorption Regulation

Sensors and Actuators B Chemical, Год журнала: 2024, Номер unknown, С. 137177 - 137177

Опубликована: Дек. 1, 2024

Язык: Английский

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