Adsorption of dissolved gases on the TM (Pt, Pd) doped XP(X=In, Ga): A DFT study

Sensors and Actuators A Physical, Год журнала: 2024, Номер 376, С. 115549 - 115549

Опубликована: Июнь 12, 2024

Язык: Английский

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Adsorption and gas sensing properties of Pdn(n=1–3) cluster-modified PtSe2 on transformer fault characterizing gases under biaxial strain and electric field

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2024, Номер 697, С. 134500 - 134500

Опубликована: Июнь 12, 2024

Язык: 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, Год журнала: 2025, Номер unknown, С. 141881 - 141881

Опубликована: Янв. 1, 2025

Язык: 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, Год журнала: 2025, Номер unknown, С. 115545 - 115545

Опубликована: Янв. 1, 2025

Язык: 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, 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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Tm-Doped Zno Monolayers as Indoor Toxic Gas Sensors: A First-Principles Study

Опубликована: Янв. 1, 2025

Indoor air pollution, especially the pollution caused by volatile toxic gases, poses significant risks to health and therefore requires effective monitoring. Based on density functional theory, adsorption performance of ZnO with vacancy defects modified transition metals (Ag, Au, Pd, Rh Ru) for gases (C6H6, HCHO, NH3) was studied through systematic analysis structure, band charge transfer, states. The calculation results indicate that doping can form stable structures ZnO. For C6H6 gas molecules, although interactions in all TM-ZnO systems are mainly physical adsorption, HCHO NH3 molecules exhibit chemical behavior Rh-ZnO Ru-ZnO surfaces. conductivity model changes varying degrees. Except low sensitivity Pd-ZnO system, other high sensitivity. Furthermore, at room temperature, Au-ZnO/C6H6, Ru-ZnO/C6H6, Rh-ZnO/HCHO, Rh-ZnO/NH3 Ru-ZnO/NH3 good recovery times. study sensing mechanism is great significance. This research elucidates capability metal doped monolayers, laying foundation development indoor devices. These insights contribute advanced technologies.

Язык: 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, Год журнала: 2025, Номер unknown, С. 131478 - 131478

Опубликована: Янв. 1, 2025

Язык: Английский

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Adsorption and sensing detection of WTe ₂ sensors for SF ₆ decomposed gases of gas insulated switchgear

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Фев. 25, 2025

Язык: Английский

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

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 112066 - 112066

Опубликована: Фев. 1, 2025

Язык: Английский

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Tuning the Gas Sensing Properties of ZrS₂ Monolayers via Pt Modification: Insights from DFT Simulations

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 4, 2025

This study investigates the gas sensing properties of Pt-modified ZrS2 monolayers for seven harmful environmental gases (CO, H2S, NH3, NO, NO2, SO2, and SO3) using density functional theory (DFT). The adsorption structures, charge transfer, band states, sensitivity, recovery times are systematically analyzed. results reveal that Pt modification significantly enhances capability ZrS2, leading to notable changes in its electronic properties. For Pt@ZrS2, such as CO, SO3 increases gap, which reduces conductivity, whereas NO2 causes a decrease enhancing conductivity. In contrast, Pt-doped shows reduction gap upon most gases, except gap. Sensitivity calculations indicate Pt@ZrS2 exhibits highest sensitivity CO with values 156.72 33.56, respectively, at room temperature. Recovery time analysis demonstrates is suitable real-time monitoring while ideal H2S. These findings suggest have great potential selective detection making them promising candidates applications.

Язык: Английский

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