Ni-doped HfSe2 monolayer as a gas scavenger toward SO2 and SOF2: a DFT study

Wang, Zengting; Zhang, Xiaoxing; Yuan, Jiawei; Tan, Senyuan

doi:10.1080/00268976.2023.2202282

Cited by 4 publications

(2 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In order to explore the microscopic mechanism of the effect of oxygen content change on the sensing performance of Mo 2 C nanowires, three different oxygen-containing Mo 2 C configurations were established and their adsorption behaviors on two SF 6 characteristic decomposition products were simulated based on first-principles theory in this study. − Ultimately the changes of oxygenated Mo 2 C before and after adsorption of the gases were investigated via in-depth theoretical analyses.…”

Section: Resultsmentioning

confidence: 99%

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF₆ Decomposition Species

Wang,

Wu,

Zhang

et al. 2024

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

SF 6 equipment internal insulation faults generate trace amounts of characteristic gases, mainly SO 2 and SO 2 F 2 . Accurately tracing such small amounts of gas at a low temperature is rather necessary for SF 6 equipment status monitoring and fault diagnosis to ensure safe and stable operation of the power system. In this work, we present a gas sensor with ultrahigh sensitivity, excellent low-temperature performance, low detection limits, fast response, and superior recovery performance for detecting SO 2 and SO 2 F 2 , employing molybdenum carbide nanowires with an oxygen content of 13.60% (Mo 2 C-500) as the sensing material. Gassensing test results show that the sensing performance of Mo 2 C enhances with the increase of the oxygen content, and that Mo 2 C-500 shows the most outstanding sensing performance for SO 2 and SO 2 F 2 among all three oxygenated Mo 2 C (oxygen contents of 0, 5.80, and 13.60%). In addition, at the optimum operating temperatures of 250 °C (SO 2 ) and 150 °C (SO 2 F 2 ), the response value (response time) of Mo 2 C-500 is 2.75(24 s) and 3.61(26 s) toward 300 ppm of SO 2 and SO 2 F 2 , and the detection limits for SO 2 and SO 2 F 2 are 0.83 and 1.01 ppm, respectively. Moreover, the potential adsorption mechanism upon SO 2 and SO 2 F 2 by oxygenated Mo 2 C nanowires is further explored by density functional theory (DFT) calculations that the introduction of oxygen promotes the generation of more free electrons and the formation of a deeper electron depletion layer, giving rise to the enhanced sensing response to SO 2 and SO 2 F 2 . This study demonstrates that the Mo 2 C-500 gas sensor with excellent performance and low cost has superior application prospects in detecting SF 6 decomposition species, which serves as a basis for the development of nanogas sensors.

show abstract

Section: Resultsmentioning

confidence: 99%

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF₆ Decomposition Species

Wang,

Wu,

Zhang

et al. 2024

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

show abstract

“…The variation of the work function is an important parameter for studying the gas-sensitive properties of materials, as is the variation of the electronic structure. The work function is the minimum energy required to move an electron from the Fermi energy level to infinity, and the variation of the work function directly affects the conductivity of the material, which can be calculated as , normalΦ = V vac − E f where Φ is the work function, V vac is the electrostatic potential at the vacuum level, and E f is the Fermi energy. The work function for the Ru-MoS 2 monolayer is calculated to be 5.252 eV, and the work function after adsorption of C 3 H 4 O, C 3 H 6 O, and C 5 H 8 has varying increases to 5.524, 5.415, and 5.306 eV, respectively.…”

Section: Results and Discussionmentioning

confidence: 99%

Ru-Doped MoS₂ Monolayer for Exhaled Breath Detection on Early Lung Cancer Diagnosis: A First-Principles Investigation

Chen,

Wan

2024

ACS Omega

View full text Add to dashboard Cite

Nanosensor-based patient exhaled breath detection is a practical and effective way to detect lung cancer early. In this paper, a Ru-doped MoS 2 monolayer (Ru-MoS 2 ) is proposed as a promising novel biosensor based on first-principles theory for the detection of three typical early stage lung cancer exhaled volatile organic compounds, namely, C 3 H 4 O, C 3 H 6 O, and C 5 H 8 . Replacement of a S atom in the MoS 2 monolayer with a Ru dopant atom to form a stable Ru-MoS 2 monolayer with a binding energy of −4.78 eV is further demonstrated by the thermostability and chemical stability analysis as well as improving the adsorption performance of the system for three VOCs. The adsorption configuration structures, adsorption properties, and electronic behavior of the Ru-MoS 2 monolayer are investigated by electron deformation density and density of states analysis to gain a comprehensive understanding of the physicochemical properties as sensing material. The results show that the adsorption energies of the Ru-MoS 2 monolayer for C 3 H 4 O, C 3 H 6 O, and C 5 H 8 are 3.42, −1.53, and −2.80 eV, respectively, all of which are chemisorption with excellent adsorption performance. The sensitivities for the three VOCs could be up to 1.09, 140.50, and 5.90, respectively, and the band structure and work function further elucidate the sensing mechanism of the Ru-MoS 2 monolayer as a resistive gas sensor. The type and concentration of these exhaled breaths may reflect changes in the patient's physiological and biochemical status and may serve as a probe for the diagnosis of lung cancer. The results in this work could provide a guidance for researchers to explore the practical applications in the early diagnosis of lung cancer by gas sensors.

show abstract

Adsorption properties of CuO/ZnO modified HfSe2 monolayer upon SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2)

Zeng,

Jiang,

Pang

et al. 2023

Colloids and Surfaces A: Physicochemical and Engineering Aspect

View full text Add to dashboard Cite

Ni-doped HfSe₂ monolayer as a gas scavenger toward SO₂ and SOF₂: a DFT study

Cited by 4 publications

References 47 publications

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF₆ Decomposition Species

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF₆ Decomposition Species

Ru-Doped MoS₂ Monolayer for Exhaled Breath Detection on Early Lung Cancer Diagnosis: A First-Principles Investigation

Adsorption properties of CuO/ZnO modified HfSe2 monolayer upon SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2)

Contact Info

Product

Resources

About

Ni-doped HfSe2 monolayer as a gas scavenger toward SO2 and SOF2: a DFT study

Cited by 4 publications

References 47 publications

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF6 Decomposition Species

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF6 Decomposition Species

Ru-Doped MoS2 Monolayer for Exhaled Breath Detection on Early Lung Cancer Diagnosis: A First-Principles Investigation

Adsorption properties of CuO/ZnO modified HfSe2 monolayer upon SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2)

Contact Info

Product

Resources

About

Ni-doped HfSe₂ monolayer as a gas scavenger toward SO₂ and SOF₂: a DFT study

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF₆ Decomposition Species

Oxygenated Molybdenum Carbide Nanowires for Enhanced Sensing of Characteristic SF₆ Decomposition Species

Ru-Doped MoS₂ Monolayer for Exhaled Breath Detection on Early Lung Cancer Diagnosis: A First-Principles Investigation