Adsorption behavior of metal oxides (CuO, NiO, Ag2O) modified GeSe monolayer towards dissolved gases (CO, CH4, C2H2, C2H4) in transformer oil

Gui, Yingang; Liu, Zhicheng; Ji, Chang; Xu, Lingna; Chen, Xianping

doi:10.1016/j.jiec.2022.05.006

Cited by 43 publications

(11 citation statements)

References 46 publications

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“…29,30 Considering the spin polarization of the transition metal oxides, double-digit plus polarization (DNP) was chosen. 31,32 The application of the DFT seminuclear pseudopotentiometer (DSPP) to nuclear processing introduces relativistic corrections aimed at replacing the nuclear electrons with a single effective potential, which can reduce computational cost. Since the added metal oxides (ZnO, TiO 2 ) were not magnetic, the electron spin was limited in DFT calculations.…”

Section: ■ Computational Details and Methodsmentioning

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: ■ Computational Details and Methodsmentioning

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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“…The K points of the band structure that are calculated using fine, empty bands are set to 12, and the separation is set to 0.015 1/Å. The Monkhorst–Pack k -point grid of 5 × 5 × 1 was used for geometric optimization and DOS analysis. − The calculation parameters of the gas molecular model are the same as those of the above substrate model, but the difference is that the Monkhorst–Pack k -point grid is fine, and no property calculation is carried out, such as the band structure, DOS, and electron density.…”

Section: Computational Details and Methodsmentioning

confidence: 99%

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Long

Yan

Zhu³

2023

ACS Omega

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The interaction mechanism between CO, CO 2 , and NO gas molecules and Pt n -SnS 2 (n = 1−3) and Pt n -MoTe 2 (n = 1− 3) is analyzed based on density functional theory calculations. For Pt 2 -SnS 2 , the structure of Pt 2 -SnS 2 is deformed during CO 2 adsorption. For Pt 3 -SnS 2 , its structure is also significantly deformed when the gas is adsorbed. Pt 2 -SnS 2 is not suitable for the detection and adsorption of CO 2 gas, while Pt 3 -SnS 2 is not suitable for the detection and adsorption of these three gases. According to the density of states and molecular orbital analysis, the conductivity of the adsorption system of Pt-SnS 2 remains almost unchanged after the adsorption of CO, so Pt-SnS 2 is not suitable for the detection of CO gases. The adsorption of gases on intrinsic MoTe 2 is a weakly interacting physical adsorption. Doping with one to three Pt atoms all resulted in different degrees of enhancement of the adsorption capacity of the substrates for these three target gases. However, for Pt 2 -MoTe 2 and Pt 3 -MoTe 2 , the structure of these two materials undergoes significant deformation upon NO adsorption. In addition, the interaction between Pt 3 -MoTe 2 and CO 2 is weak, and the conductivity of this system is almost unaffected by CO 2 adsorption. In addition, all other constructions are suitable for the detection of the corresponding gases. This paper provides a theoretical basis for the development of gas sensors for the detection of automotive and industrial emission gases.

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“…In this paper, all the quantum mechanics calculations were performed via the Dmol 3 module − based on DFT. The generalized gradient approximation (GGA) of the Perdew–Burke–Ernzerhof (PBE) functional was used to treat the electron exchange and correlation. , The dual numerical plus polarization (DNP) basis set was adopted. , The Brillouin zone was sampled as a 9 × 9 × 1 Monkhorst–Pack mesh k-point in geometric optimization. The DFT-D methods of Grimme were used to deal with the van der Waals interaction , Maximum force, energy tolerance accuracy, and maximum atom displacement were selected as 0.002 Ha/Å, 1.0 × 10 –5 Ha, and 5 × 10 –3 Å, respectively .…”

Section: Computation Detailsmentioning

confidence: 99%

“…The generalized gradient approximation (GGA) of the Perdew− Burke−Ernzerhof (PBE) functional was used to treat the electron exchange and correlation. 25,26 The dual numerical plus polarization (DNP) basis set was adopted. 27,28 The Brillouin zone was sampled as a 9 × 9 × 1 Monkhorst−Pack mesh k-point in geometric optimization.…”

Section: Computation Detailsmentioning

confidence: 99%

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

et al. 2022

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Endogenous volatile organic compounds (VOCs) can reflect human health status and be used for clinical diagnosis and health monitoring. Dimethylamine and ammonia are the signature VOC gases of nephropathy. In order to find a potential gas sensitivity material for the detection of both signature VOC gases of nephropathy, this paper investigated the adsorption properties of dimethylamine and ammonia on Al-and Ga-doped BN monolayers based on density functional theory. Through analyzing the adsorption energy, adsorption distance, charge transfer, density of states, and HOMO/LUMO, the results indicated that the adsorption effect of Al-and Ga-doped BN monolayers to dimethylamine and ammonia is probably good, and these nanomaterials have the potential to be applied for nephropathy monitoring and clinical diagnosis.

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Adsorption behavior of metal oxides (CuO, NiO, Ag2O) modified GeSe monolayer towards dissolved gases (CO, CH4, C2H2, C2H4) in transformer oil

Cited by 43 publications

References 46 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

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

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Adsorption behavior of metal oxides (CuO, NiO, Ag2O) modified GeSe monolayer towards dissolved gases (CO, CH4, C2H2, C2H4) in transformer oil

Cited by 43 publications

References 46 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

Adsorption Properties of Ptn (n = 1–3) Cluster-Doped SnS2 and MoTe2 toward Vehicle Emissions: CO, CO2, and NO

Theoretical Study of Adsorption Behavior of Dimethylamine and Ammonia on Al- and Ga-Doped BN Monolayer Surfaces Based on DFT

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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

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO