Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study

Cui, Hao; Chen, Yan; Jia, Pengfei; Cao, Wen

doi:10.1016/j.apsusc.2020.145759

Cited by 280 publications

(80 citation statements)

References 59 publications

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“… 32 Brillouin zone sampling was set using a Monkhorst–Pack grid with a k -point mesh of 10 × 10 × 1 for both geometric optimizations and electronic calculations. 33 The energy tolerance accuracy, maximum force, and displacement were determined to be 10 –5 Ha, 2 × 10 –3 Ha/Å, and 5 × 10 –3 Å, 34 respectively. For the static electronic structure calculations, the self-consistent loop energy of 10 –6 Ha, global orbital cutoff radius of 5.0 Å, and smearing of 0.005 Ha were defined to ensure the high accuracy of the total energy.…”

Section: Computational Detailsmentioning

confidence: 99%

First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

Zhou

Zhang

2020

ACS Omega

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ZnO monolayers with desirable n-type semiconducting properties are full of potential for sensing applications. In this work, we investigate using first-principles theory the adsorption and sensing behaviors of Pd-doped ZnO (Pd-ZnO) monolayers with two typical dissolved gases, namely, H 2 and C 2 H 2 , to explore their sensing use for dissolved gas analysis in transformer oil. For Pd doping on the pristine ZnO monolayer, the T O site is identified as the most stable configuration with an E b of −1.44 eV. For the adsorption of H 2 and C 2 H 2 , chemisorption is determined given the large adsorption energy ( E ad ) and formation of new bonds. Analyses of the charge density difference and density of state provide evidence of the strong binding force of Pd–H and Pd–C bonds, while band structure analysis provides the sensing mechanism of the Pd-ZnO monolayer as a resistance-type sensor for H 2 and C 2 H 2 detection with high electrical responses. Also, analysis of the work function (WF) provides the possibility of selective detection of H 2 and C 2 H 2 using a Pd-ZnO monolayer-based field-effect transistor sensor given the opposite changing trend of the WF after their adsorption. Our work may broaden the application of ZnO-based gas sensors for application in the field of electrical engineering.

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Section: Computational Detailsmentioning

confidence: 99%

First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

Zhou

Zhang

2020

ACS Omega

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“…If the Mulliken charge population Q d > 0, it denotes that the gas molecules donated electrons to the TiO 2 surface during the process. 41 , 42…”

Section: Computation Detailsmentioning

confidence: 99%

Adsorption Property of CS₂ and COF₂ on Nitrogen-Doped Anatase TiO₂(101) Surfaces: A DFT Study

et al. 2020

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SF 6 has been utilized widely as an electrical insulation medium because of its excellent arc extinguishing performance and insulation characteristics. In this paper, the adsorption property of two kinds of key SF 6 carbon-containing decomposition components (CS 2 and COF 2 ) on nitrogen-doped anatase TiO 2 (101) (N–TiO 2 ) surfaces was simulated and analyzed based on density functional theory. The results demonstrated that N–TiO 2 shows good gas sensitivity toward CS 2 with the increase of conductivity but is insensitive toward COF 2 . In addition, the gas-sensing property of CS 2 on N–TiO 2 is stronger than that of COF 2 . This work provides the theoretical information on such a gas-sensitive material for key SF 6 carbon-containing decomposition components, supporting its utilization as a chemical sensor applied in condition monitoring and defect diagnosis in SF 6 gas-insulated equipment based on decomposition component analysis.

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“…In these adsorption systems, the SF 6 decomposition components act as electron donors, while the Ir-modified MoS 2 material acts as an electron acceptor. Compared with SO 2 -Ir-MoS 2 and SOF 2 -Ir-MoS 2 adsorption configurations, there is a large amount of charge accumulation and dissipation between the H 2 S gas and the Ir-modified MoS 2 layer, which is caused by the strong reaction in the adsorption process [ 31 ].…”

Section: Resultsmentioning

confidence: 99%

“…Work function (WF) refers to the minimum energy required for electrons to release from the surface. It represents the contact barrier between the target gas and the material during the gas adsorption process [ 31 ]. Figure 11 b shows the calculated values of WF for various optimized structures.…”

Section: Resultsmentioning

confidence: 99%

The Adsorption and Sensing Performances of Ir-modified MoS2 Monolayer toward SF6 Decomposition Products: A DFT Study

Liu

Wang

et al. 2021

Nanomaterials

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In this paper, the Ir-modified MoS2 monolayer is suggested as a novel gas sensor alternative for detecting the characteristic decomposition products of SF6, including H2S, SO2, and SOF2. The corresponding adsorption properties and sensing behaviors were systematically studied using the density functional theory (DFT) method. The theoretical calculation indicates that Ir modification can enhance the surface activity and improve the conductivity of the intrinsic MoS2. The physical structure formation, the density of states (DOS), deformation charge density (DCD), molecular orbital theory analysis, and work function (WF) were used to reveal the gas adsorption and sensing mechanism. These analyses demonstrated that the Ir-modified MoS2 monolayer used as sensing material displays high sensitivity to the target gases, especially for H2S gas. The gas sensitivity order and the recovery time of the sensing material to decomposition products were reasonably predicted. This contribution indicates the theoretical possibility of developing Ir-modified MoS2 as a gas sensor to detect characteristic decomposition gases of SF6.

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Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study

Cited by 280 publications

References 59 publications

First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

Adsorption Property of CS₂ and COF₂ on Nitrogen-Doped Anatase TiO₂(101) Surfaces: A DFT Study

The Adsorption and Sensing Performances of Ir-modified MoS2 Monolayer toward SF6 Decomposition Products: A DFT Study

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Adsorption and sensing behaviors of SF6 decomposed species on Ni-doped C3N monolayer: A first-principles study

Cited by 280 publications

References 59 publications

First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

First-Principles Insight into Pd-Doped ZnO Monolayers as a Promising Scavenger for Dissolved Gas Analysis in Transformer Oil

Adsorption Property of CS2 and COF2 on Nitrogen-Doped Anatase TiO2(101) Surfaces: A DFT Study

The Adsorption and Sensing Performances of Ir-modified MoS2 Monolayer toward SF6 Decomposition Products: A DFT Study

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Adsorption Property of CS₂ and COF₂ on Nitrogen-Doped Anatase TiO₂(101) Surfaces: A DFT Study