DFT study of SF6 decomposed products on Pd–TiO2: gas sensing mechanism study

Sun, Hao; Tao, Jiagui; Wei, Huangli; Yingkai, Long; Wang, Qian

doi:10.1007/s10450-019-00150-1

Cited by 23 publications

(4 citation statements)

References 35 publications

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“…[24,25] We know that palladium (Pd), as a noble metal material, has excellent catalytic properties and is widely used in the field of nano-catalysis, especially in the field of sulfide gas sensor with excellent gas sensitivity. [26,27] It was found that Pd-doped C 3 N monolayer with N-vacancy was more stable and had improved the sensitivity to industrial toxic gases (NO, NO 2 , and SO 2 ). [28] Pd-doped HfSe 2 DOI: 10.1002/pssr.202300367…”

Section: Introductionmentioning

confidence: 99%

First Principles Calculation of Gas Sensitive Properties of Pd₃‐Modified Monolayer PtSe₂ to SF₆ Decomposition Products

Li,

Cen,

Tian

et al. 2024

Physica Rapid Research Ltrs

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Based on density functional theory (DFT), we studied the effect of Pd3 cluster modification on the surface properties of PtSe2 monolayer and the gas sensitive detection performance of PtSe2/Pd3‐PtSe2 on sulfur hexafluoride (SF6) decomposition, in terms of the adsorption energy, density of states (DOS), and sensing characteristic. It is found that that the Pd3 cluster exhibit stable modified structure on monolayer PtSe2, the adsorption capacity of Pd3‐PtSe2 monolayer is the highest, significantly improves the surface activity and sensing performance of PtSe2 monolayer. Further, the large charge transfer, bandgap and conductivity changes indicate that the monolayer Pd3‐PtSe2 has strong chemical interaction and high sensitivity to SO2, H2S and SO2F2 gas molecules. Pd3‐PtSe2 can be used as a potential candidate for gas sensors. Finally, the sensing performance analysis of the system shows that the recovery time of Pd3‐PtSe2 for SO2F2 is only 10.7 s, which can be repeated for a long time. These analyses illustrate the potential application of Pd3‐PtSe2 in the detection and removal of harmful gases in gas insulated switch‐gear (GIS). Our calculations may provide new insights for researchers to explore gas‐sensitive materials based on PtSe2.This article is protected by copyright. All rights reserved.

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Section: Introductionmentioning

confidence: 99%

First Principles Calculation of Gas Sensitive Properties of Pd₃‐Modified Monolayer PtSe₂ to SF₆ Decomposition Products

Li,

Cen,

Tian

et al. 2024

Physica Rapid Research Ltrs

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“…The core of gas sensors is gas sensitive material. At present, the gas sensitive materials used to detect SF 6 decomposition gas mainly include: noble metal surface modified inorganic materials (including metal oxides [15][16][17][18][19][20], metal sulfides [21][22][23][24], metal selenides [25][26][27][28]) series; metal-doped carbon-based materials (including graphene [29][30][31][32][33], carbon nanotubes [34][35][36][37]) series; and composite materials [38][39][40] compounded by inorganic materials and carbon-based materials. These modified nanomaterials exhibit good gas sensing properties, but the limited design and flexibility of inorganic materials limit the development space of the above materials.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on Adsorption Behavior of SF6 Decomposition Components on Mg-MOF-74

Lei

Fan

et al. 2023

Nanomaterials

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SF6 gas is an arc extinguishing medium that is widely used in gas insulated switchgear (GIS). When insulation failure occurs in GIS, it leads to the decomposition of SF6 in partial discharge (PD) and other environments. The detection of the main decomposition components of SF6 is an effective method to diagnose the type and degree of discharge fault. In this paper, Mg-MOF-74 is proposed as a gas sensing nanomaterial for detecting the main decomposition components of SF6. The adsorption of SF6, CF4, CS2, H2S, SO2, SO2F2 and SOF2 on Mg-MOF-74 was calculated by Gaussian16 simulation software based on density functional theory. The analysis includes parameters of the adsorption process such as binding energy, charge transfer, and adsorption distance, as well as the change in bond length, bond angle, density of states, and frontier orbital of the gas molecules. The results show that Mg-MOF-74 has different degrees of adsorption for seven gases, and chemical adsorption will lead to changes in the conductivity of the system; therefore, it can be used as a gas sensing material for the preparation of SF6 decomposition component gas sensors.

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“…Compared to traditional gas sensors, the use of nanomaterial sensors for the detection of gas type and gas content has the advantages of small size, fast response, high sensitivity and low costs. Tao et al explored the use of nanomaterial sensors, both in theory and experimentally [ 17 , 18 , 19 , 20 , 21 ]. Thanks to their large surface areas and adequate adsorption sites, 2D materials are increasingly being used as gas adsorbents and sensors and were studied by Gui et al [ 22 , 23 , 24 , 25 ].…”

Section: Introductionmentioning

confidence: 99%

Monitoring Gases Content in Modern Agriculture: A Density Functional Theory Study of the Adsorption Behavior and Sensing Properties of CO2 on MoS2 Doped GeSe Monolayer

Gao

2022

Sensors

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The reasonable allocation and control of CO2 concentration in a greenhouse are very important for the optimal growth of crops. In this study, based on density functional theory (DFT), an MoS2–GeSe monolayer was proposed to unravel the issues of the lower selectivity, poorer sensitivity and non-recyclability of traditional nanomaterial gas sensors. The incorporation of MoS2 units greatly enhanced the sensitivity of the pure GeSe monolayer to CO2 and the high binding energy also demonstrated the thermal stability of the doped structures. The ideal adsorption energy, charge transfer and recovery time ensured that the MoS2–GeSe monolayer had a good adsorption and desorption ability. This paper aimed to solve the matter of recycling sensors within agriculture. This research could provide the theoretical basis for the establishment of a potentially new generation of gas sensors for the monitoring of crop growth.

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DFT study of SF6 decomposed products on Pd–TiO2: gas sensing mechanism study

Cited by 23 publications

References 35 publications

First Principles Calculation of Gas Sensitive Properties of Pd₃‐Modified Monolayer PtSe₂ to SF₆ Decomposition Products

First Principles Calculation of Gas Sensitive Properties of Pd₃‐Modified Monolayer PtSe₂ to SF₆ Decomposition Products

Theoretical Study on Adsorption Behavior of SF6 Decomposition Components on Mg-MOF-74

Monitoring Gases Content in Modern Agriculture: A Density Functional Theory Study of the Adsorption Behavior and Sensing Properties of CO2 on MoS2 Doped GeSe Monolayer

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DFT study of SF6 decomposed products on Pd–TiO2: gas sensing mechanism study

Cited by 23 publications

References 35 publications

First Principles Calculation of Gas Sensitive Properties of Pd3‐Modified Monolayer PtSe2 to SF6 Decomposition Products

First Principles Calculation of Gas Sensitive Properties of Pd3‐Modified Monolayer PtSe2 to SF6 Decomposition Products

Theoretical Study on Adsorption Behavior of SF6 Decomposition Components on Mg-MOF-74

Monitoring Gases Content in Modern Agriculture: A Density Functional Theory Study of the Adsorption Behavior and Sensing Properties of CO2 on MoS2 Doped GeSe Monolayer

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First Principles Calculation of Gas Sensitive Properties of Pd₃‐Modified Monolayer PtSe₂ to SF₆ Decomposition Products

First Principles Calculation of Gas Sensitive Properties of Pd₃‐Modified Monolayer PtSe₂ to SF₆ Decomposition Products