Sensing Characteristics of Toxic C₄F₇N Decomposition Products on Metallic- Nanoparticle Co-Doped BN Monolayer: A First Principles Study

Sun, Hao; Tao, Lu‐Qi; Li, Tao; Gao, Xin; Wang, Guanya; Peng, Zhong; Zhu, Congcong; Zou, Simin; Tao, Jiagui; Xia, Sheng-Yuan; Li, Jian

doi:10.1109/jsen.2021.3069893

Cited by 23 publications

(9 citation statements)

References 48 publications

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“…WF denotes the least energy necessary to displace an electron from the interior to the exterior of a solid. For semiconductors, WF is represented by the difference between the vacuum and Fermi level, as depicted in Equation φ = E 0 − E F In Equation , φ represents the work function, E 0 represents the vacuum energy level, and E F represents the Fermi level.…”

Section: Resultsmentioning

confidence: 99%

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

Wang

Zhang

2023

ACS Omega

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The detection of sulfur hexafluoride (SF 6 ) decomposition components has become one of the best ways to diagnose early latent insulation faults in gas-insulated equipment, which can effectively prevent sudden accidents by identifying such faults. In this paper, we by first-principles theory investigated the adsorption and sensing behaviors of four typical SF 6 decomposition components (H 2 S, SO 2 , SOF 2 , and SO 2 F 2 ) on the pristine Pd-doped MoTe 2 monolayer. The adsorption energy, work function, recovery time, charge density difference, density of state, and band structure of the adsorption structures are obtained as well as analyzed. The results indicate that the Pd dopant prefers to be trapped at the T Mo site, with a binding energy of −2.25 eV. The Pd-MoTe 2 chemisorbs the remaining gases except SO 2 xF 2 , with the adsorption capacity ranking as SOF 2 > SO 2 > H 2 S. The adsorption of gas molecules reduces the bandgap of Pd-MoTe 2 , thereby increasing conductivity. On the other hand, the recovery time of the Pd-MoTe 2 monolayer material at a temperature of 398 K demonstrates its excellent gas desorption performance toward four decomposition gases. The research results provide a theoretical basis for Pd-MoTe 2 to detect SF 6 decomposition components, thus, promoting the stable operation of the power system.

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Section: Resultsmentioning

confidence: 99%

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

Wang

Zhang

2023

ACS Omega

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“…In conclusion, gas adsorption could cause changes in WFs, which also proved the possibility of using a Kelvin probe microscope to detect WFs in the field of gas sensing. Zhang et al also studied the process of gas adsorption using WFs [ 33 , 53 , 55 , 56 , 57 , 58 , 59 , 60 , 61 ]. Figure 5 b presents the theoretical recovery time of CO 2 at different temperatures that were calculated.…”

Section: Resultsmentioning

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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“…The recovery time ( τ ) is obtained by the Arrhenius formula: 37,38 where k B is Boltzmann's constant, T is at temperature, 300 K, and v 0 takes a value of 10 12 Hz.…”

Section: Methodsmentioning

confidence: 99%

“…11,12 Kaewmaraya et al proposed that S-doped green phosphorus is a potential NO 2 gas detection material. 13 Certain researchers [14][15][16][17][18] have predicted the potential applications of various nanomaterials in detecting C 4 F 7 N decomposition products, but the current research on the gas sensing characteristics of C 4 F 7 N decomposition gas is not systematic. On the one hand, there are no comprehensive discussions on the C 4 F 7 N decomposition products in previous works, as a result the key factor affecting the performance of gassensitive materials cannot be investigated: selectivity.…”

Section: Introductionmentioning

confidence: 99%

Theoretical insights into the two-dimensional gallium oxide monolayer for adsorption and gas sensing of C₄F₇N decomposition products

Han¹,

Zhang²,

Liu³

et al. 2023

J. Mater. Chem. C

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Sensing Characteristics of Toxic C₄F₇N Decomposition Products on Metallic- Nanoparticle Co-Doped BN Monolayer: A First Principles Study

Cited by 23 publications

References 48 publications

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

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

Theoretical insights into the two-dimensional gallium oxide monolayer for adsorption and gas sensing of C₄F₇N decomposition products

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Sensing Characteristics of Toxic C₄F₇N Decomposition Products on Metallic- Nanoparticle Co-Doped BN Monolayer: A First Principles Study

Cited by 23 publications

References 48 publications

Adsorption and Sensing of SF6 Decomposition Products by a Pd-Doped MoTe2 Monolayer: A First-Principles Study

Adsorption and Sensing of SF6 Decomposition Products by a Pd-Doped MoTe2 Monolayer: A First-Principles Study

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

Theoretical insights into the two-dimensional gallium oxide monolayer for adsorption and gas sensing of C4F7N decomposition products

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Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

Adsorption and Sensing of SF₆ Decomposition Products by a Pd-Doped MoTe₂ Monolayer: A First-Principles Study

Theoretical insights into the two-dimensional gallium oxide monolayer for adsorption and gas sensing of C₄F₇N decomposition products