A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases

Dong, Aijuan; Liu, Mingling

doi:10.1016/j.susc.2023.122317

Cited by 8 publications

(2 citation statements)

References 48 publications

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“…1−3 Sulfur dioxide (SO 2 ) is an acidic gas released into the atmosphere by fossil fuels and poses a serious threat to human health. 4 Ammonia (NH 3 ) is an important chemical raw material, which is widely used in industrial production, such as chemical, natural waste, agricultural waste, industrial waste, and incomplete combustion. 5 On the one hand, carbon monoxide (CO) comes from the incomplete combustion of fossil fuels.…”

Section: Introductionmentioning

confidence: 99%

“…Nowadays, with the rapid development of global industrialization, the emission of toxic gases such as NH 3 , CH 4 , SO 2 , H 2 S, CO, and C 2 H 4 in the atmosphere poses a serious threat to the ecological environment. − Sulfur dioxide (SO 2 ) is an acidic gas released into the atmosphere by fossil fuels and poses a serious threat to human health . Ammonia (NH 3 ) is an important chemical raw material, which is widely used in industrial production, such as chemical, natural waste, agricultural waste, industrial waste, and incomplete combustion .…”

Section: Introductionmentioning

confidence: 99%

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Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Lu,

Huang,

Zhang

et al. 2024

ACS Appl. Nano Mater.

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With the rapid development of global industrialization, industrial production leads to the emission of large quantities of toxic gases and long-term exposure of these gases to the air poses a serious threat to human health and the ecological environment. Therefore, online monitoring of toxic gases is a worthy task. In this work, the structures of pristine cerium oxide (CeO 2 ) and nickeldoped cerium oxide (Ni-CeO 2 ) surfaces are established based on the first-principles, and 12 adsorption structures of NH 3 , CH 4 , SO 2 , H 2 S, CO, C 2 H 4 and gas molecules on the pristine CeO 2 and Ni-CeO 2 surfaces are constructed by geometrical optimization. We investigate the adsorption performance and gas-sensing mechanism of each adsorption system from various aspects, such as adsorption energy, band gap, electron density, density of states, frontier molecular orbital theory, conductivity, sensitivity, recovery time, and work function. The results showed that Ni-CeO 2 significantly improved the adsorption properties of C 2 H 4 (−1.784 eV), H 2 S (−1.036 eV), SO 2 (−1.731 eV), and NH 3 (−1.045 eV). The Ni-CeO 2 /C 2 H 4 system exhibits high response (116.414), high work function (4.45 eV), and fast recovery (74.24 s) as well as strong resistivity changes. Hence, the theoretical simulation experiments in this paper provide theoretical guidance for the development of a highly sensitive, work function type (Ni-CeO 2 ) gas sensor for the detection of the harmful gas C 2 H 4 in the atmosphere.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Lu,

Huang,

Zhang

et al. 2024

ACS Appl. Nano Mater.

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Adsorption and Sensing Performances of H2S, SO2, and SOF2 on Co Modified WS2 Monolayers, DFT Study

Zhou,

Huang,

Cheng

et al. 2024

Lecture Notes in Electrical Engineering

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Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

Al-Fahemi,

Soliman

2024

Adsorption

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A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases

Cited by 8 publications

References 48 publications

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Adsorption and Sensing Performances of H2S, SO2, and SOF2 on Co Modified WS2 Monolayers, DFT Study

Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

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A DFT study on the adsorption properties of Ti3C2O2 MXene towards SF6 decomposition gases

Cited by 8 publications

References 48 publications

Density Functional Theory Investigation of Pristine and Ni-Doped CeO2 (110) for C2H4 Detection Based on Optimized Work Functions

Density Functional Theory Investigation of Pristine and Ni-Doped CeO2 (110) for C2H4 Detection Based on Optimized Work Functions

Adsorption and Sensing Performances of H2S, SO2, and SOF2 on Co Modified WS2 Monolayers, DFT Study

Computational exploration of SF6 adsorption and decomposition on SiGe and calcium-decorated SiGe surfaces

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Product

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About

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions

Density Functional Theory Investigation of Pristine and Ni-Doped CeO₂ (110) for C₂H₄ Detection Based on Optimized Work Functions