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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Detection of harmful gases (NO, NO2) by GaN@MoSSe heterostructures embedded with transition metal (Cu, Fe and Mn) atoms: A DFT study

Surfaces and Interfaces, Год журнала: 2024, Номер unknown, С. 105151 - 105151

Опубликована: Сен. 1, 2024

Язык: Английский

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High-Entropy Sulfide (FeCoNiCrMn)S₂ for Room Temperature NO₂ Sensors

The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер unknown, С. 10307 - 10313

Опубликована: Окт. 4, 2024

Metal sulfides have been extensively studied in the field of chemical sensors working at room temperature (RT). However, compared to metal oxides, often suffer from incomplete recovery and unsatisfactory selectivity. In this work, we for first time report high-entropy sulfide (HES) (FeCoNiCrMn)S

Язык: Английский

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B-Power: Investigating the Upper Limits of Enhanced Surface Reactivity in Doped MoTe₂

The Journal of Physical Chemistry C, Год журнала: 2025, Номер unknown

Опубликована: Апрель 7, 2025

Язык: Английский

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Adsorption and sensing potential of tungsten (W) doped beta tellurene (β-Te) monolayer towards nitrogen oxides: A first principle study

Surface Science, Год журнала: 2024, Номер 750, С. 122576 - 122576

Опубликована: Авг. 14, 2024

Язык: Английский

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Unlocking the chemistry of graphene: The impact of charge carrier concentration on molecular adsorption on graphene

Applied Surface Science, Год журнала: 2024, Номер 679, С. 161175 - 161175

Опубликована: Сен. 6, 2024

Язык: Английский

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Synergetic effect of edge states and point defects to tune ferromagnetism in CVD-grown vertical nanostructured MoS2: A correlation between electronic structure and theoretical study

Journal of Alloys and Compounds, Год журнала: 2024, Номер unknown, С. 177845 - 177845

Опубликована: Ноя. 1, 2024

Язык: Английский

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Unlocking the chemistry of graphene: the impact of charge carrier concentration on molecular adsorption on graphene

Опубликована: Июнь 6, 2024

Both intentional and unintentional doping of graphene is a common occurrence, as its carrier concentration can be modulated through various mechanisms. While extensively explored in electronics for achieving desirable conductivity, other aspects remain largely untapped, presenting opportunities further innovation. This study demonstrates that serves powerful selective tool modulating the interaction between molecular adsorbates graphene. The effects are tunable evident both n-type p-type doping, with low-to-medium modulation at levels ±1012 e/cm2 , substantial enhancements, strength increases exceeding 150% hundreds meV, ±1013 . These also molecule-specific, significant enhancements species such water (H2O), ammonia (NH3), aluminum chloride (AlCl3 ), while having minimal impact on like hydrogen (H2 ). finding not only elucidates fundamental chemical behavior but provides versatile method to tailor surface chemistry applications sensors, catalysis, electronic devices. insights from this research pave way advanced material design strategies, leveraging nature graphene’s properties optimize species.

Язык: Английский

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Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D Nanoparticles

Computational and Theoretical Chemistry, Год журнала: 2024, Номер unknown, С. 114877 - 114877

Опубликована: Сен. 1, 2024

Язык: Английский

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Combined computational and experimental investigations on adsorption of mercury on transition metal dichalcogenides

Chemical Physics Letters, Год журнала: 2024, Номер 860, С. 141817 - 141817

Опубликована: Дек. 11, 2024

Язык: Английский

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