Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study

Li, Kaixing; Jiang, Tianyan; Tian, Hongli; Yuan, Haoxiang; Bi, Maoqiang; Liu, Qiang

doi:10.1016/j.physe.2022.115557

Cited by 18 publications

(3 citation statements)

References 40 publications

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“…In this work, the relevant research methodology was used to analyze the simulation results in terms of sensing performance and material cycling rate. , In detail, the sensing response S of each doping system to various gas molecules was calculated, and the theoretical recovery time τ.…”

Section: Resultsmentioning

confidence: 99%

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Wang,

Zeng,

Cao

et al. 2024

ACS Appl. Mater. Interfaces

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When partial discharges occur in air-insulated equipment, the air decomposes to produce a variety of contamination products, resulting in a reduction in the insulation performance of the insulated equipment. By monitoring the concentration of typical decomposition products (CO, NO, and NO 2 ) within the insulated equipment, potential insulation faults can be diagnosed. MoS 2 has shown promising applications as a gas-sensitive semiconductor material, and doping metal oxides can improve the gassensitive properties of the material. Therefore, in this work, MoS 2 has been doped using the popular metal oxides (ZnO, TiO 2 ) of the day, and its gassensitive properties to the typical decomposition products of air have been analyzed and compared using density functional theory (DFT) calculations. The stability of the doped system was investigated using molecular dynamics methods. The related adsorption mechanism was analyzed by adsorption configuration, energy band structure, density of states (DOS) analysis, total electron density (TED) analysis, and differential charge density (DCD) analysis. Finally, the practical application of related sensing performance is evaluated. The results show that the doping of metal oxide nanoparticles greatly improves the conductivity, gas sensitivity, and adsorption selectivity of MoS 2 monolayer to air decomposition products. The sensing response of ZnO−MoS 2 for CO at room temperature (25 °C) reaches 161.86 with a good recovery time (0.046 s). TiO 2 −MoS 2 sensing response to NO 2 reaches 3.5 × 10 6 at 25 °C with a good recovery time (0.108 s). This study theoretically solves the industrial challenge of recycling sensing materials and provides theoretical value for the application of resistive chemical sensors in air-insulated equipment.

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Section: Resultsmentioning

confidence: 99%

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Wang,

Zeng,

Cao

et al. 2024

ACS Appl. Mater. Interfaces

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“…In the projected ideal circumstance for DFT calculation, it is found that pristine MXenes, group V 2D materials (P, As, Sb, Bi), − TMDs, and SnS 2 could provide moderate adsorption for the SO 2 molecule with interaction energies ranging from −0.382 to −0.646 eV. For a better sensing performance, scholars are keen on modifying by introducing impurity element dopants (Pt, Pd, Rh, Ru, Li, Ag, Au, and Si), − heterostructures, − and defects − into sensing materials. Based on the chemical sensitization effect and electronic sensitization effect, the results of these investigations succeeded in strengthening the intermolecular interaction, including higher adsorption energy ( E ads ), larger charge transfer ( Q t ), and bandgap variation ( B var.…”

Section: High Performance Designs For Industrial Gas Sensing Applicationmentioning

confidence: 99%

Advances in 2D Materials Based Gas Sensors for Industrial Machine Olfactory Applications

Wu,

Li,

Yang

et al. 2024

ACS Sens.

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The escalating development and improvement of gas sensing ability in industrial equipment, or “machine olfactory”, propels the evolution of gas sensors toward enhanced sensitivity, selectivity, stability, power efficiency, cost-effectiveness, and longevity. Two-dimensional (2D) materials, distinguished by their atomic-thin profile, expansive specific surface area, remarkable mechanical strength, and surface tunability, hold significant potential for addressing the intricate challenges in gas sensing. However, a comprehensive review of 2D materials-based gas sensors for specific industrial applications is absent. This review delves into the recent advances in this field and highlights the potential applications in industrial machine olfaction. The main content encompasses industrial scenario characteristics, fundamental classification, enhancement methods, underlying mechanisms, and diverse gas sensing applications. Additionally, the challenges associated with transitioning 2D material gas sensors from laboratory development to industrialization and commercialization are addressed, and future-looking viewpoints on the evolution of next-generation intelligent gas sensory systems in the industrial sector are prospected.

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“…Transition metal dichalcogenides (TMDCs) are currently causing a stir in the gas field due to their outstanding semiconductor performance, abundant porosity, and layered structure. − Among these materials, WS 2 stands out with its small band gap of 2.231 eV and high room-temperature carrier mobility (monolayer >20 cm –1 V –1 s –1 ), making it superior to other TMDCs. , Recent experimental investigations have unveiled the promise of employing intrinsic WS 2 for detecting SF 6 decomposition gases, highlighting its inherent capabilities in this realm. Chen et al found that the pom-pom WS 2 showed high linearity ( R 2 > 0.99) for four decomposed gases, namely H 2 S, SO 2 , SOF 2 , and SO 2 F 2 , at a low concentration (50 ppm).…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Transition Metal (Co, Rh, and Ir)-Modified WS₂ Monolayer Membranes: Adsorption and Detection of SF₆ Decomposition Gases

Zhang,

Zhou,

Jiang

et al. 2024

ACS Appl. Nano Mater.

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At high temperatures, the rapid and effective detection of SF 6 decomposition gas is a major challenge. Therefore, online detection of SF 6 decomposition gas at high temperatures for Gas Insulated Switchgear fault diagnosis is necessary. In this work, first-principles calculations are used to examine the adsorption and sensing properties of pristine WS 2 and transition metal Co, Rh, and Ir-modified WS 2 toward H 2 S, SO 2 , SOF 2 , and SO 2 F 2 . Our study delved into the adsorption energy and mechanisms of each system, exploring various aspects including adsorption energy, band gap, electron density, frontier orbital theory, conductivity, and recovery time. The findings indicate that the transition metal Co, Rh, and Irmodified WS 2 surface exhibits excellent adsorption capabilities for the decomposed gases. Co-WS 2 has good sensing performance for H 2 S, SO 2 , and SOF 2 and can achieve faster desorption for these three decomposed gases at high temperatures (598 K). SO 2 F 2 can be desorbed rapidly (0.65 s) from the surface of Rh-WS 2 at room temperature, and Rh-WS 2 has good selectivity for SO 2 F 2 . Interestingly, Ir-WS 2 remains difficult to desorb even at high temperatures for H 2 S (−2.642 eV), SO 2 (−2.260 eV), SOF 2 (−1.945 eV), and SO 2 F 2 (−2.841 eV) and can be used as a scavenger for these four gases. Therefore, the simulation experiments in this study aim to investigate the advantages of transition metal Co, Rh, and Ir-modified WS 2 for detecting SF 6 decomposition gases.

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Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study

Cited by 18 publications

References 40 publications

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Advances in 2D Materials Based Gas Sensors for Industrial Machine Olfactory Applications

First-Principles Investigation of Transition Metal (Co, Rh, and Ir)-Modified WS₂ Monolayer Membranes: Adsorption and Detection of SF₆ Decomposition Gases

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Adsorption of SF6 decomposition gases on Ag2O(1,2)-WSe2 monolayers: A DFT study

Cited by 18 publications

References 40 publications

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NOx): Popular Metal Oxide (ZnO, TiO2)-Doped MoS2 Surface

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NOx): Popular Metal Oxide (ZnO, TiO2)-Doped MoS2 Surface

Advances in 2D Materials Based Gas Sensors for Industrial Machine Olfactory Applications

First-Principles Investigation of Transition Metal (Co, Rh, and Ir)-Modified WS2 Monolayer Membranes: Adsorption and Detection of SF6 Decomposition Gases

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Product

Resources

About

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

Highly Sensitive Gas Sensor for Detection of Air Decomposition Pollutant (CO, NO_x): Popular Metal Oxide (ZnO, TiO₂)-Doped MoS₂ Surface

First-Principles Investigation of Transition Metal (Co, Rh, and Ir)-Modified WS₂ Monolayer Membranes: Adsorption and Detection of SF₆ Decomposition Gases