First-principles calculations to explore the oxygen effects on WS2 film in marine environments

Wang, Meng; Ma, Lei; Chen, Hao; Zhou, Shengguo; Lu, Zhibin; Hou, Chunju

doi:10.1016/j.apsusc.2021.150741

Cited by 6 publications

(2 citation statements)

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“…The optimization process for atomic structures employed the conjugate gradient method to ensure structural stability and rationality. 36,37 During optimization, the convergence criterion for forces was set at 0.01 eV/Å and the energy convergence criterion was 1.0 × 10 5 eV per atom.…”

Section: ■ Computation Methodsmentioning

confidence: 99%

“…The energy cutoff for plane waves was set to 500 eV to ensure computational precision. , Furthermore, to mitigate the influence of interlayer interactions, a vacuum layer of 20 Å was introduced into the calculations. The optimization process for atomic structures employed the conjugate gradient method to ensure structural stability and rationality. , During optimization, the convergence criterion for forces was set at 0.01 eV/Å and the energy convergence criterion was 1.0 × 10 5 eV per atom.…”

Section: Computation Methodsmentioning

confidence: 99%

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Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS₂: A First-Principle

Kong,

Ma,

Zhang

et al. 2024

ACS Appl. Electron. Mater.

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Highly sensitive gas sensors play a crucial role in monitoring the concentration of harmful gases within automobile interiors, ensuring the well-being of occupants. In this study, a computational approach employing density-functional theory was utilized to investigate the gas-sensing performance of twodimensional WS 2 nanomaterials doped with precious metals (Au, Ag, and Pt), particularly in the detection of hazardous gases such as formaldehyde (HCHO) and hydrogen sulfide (H 2 S). The research findings indicate that the introduction of precious metal dopants significantly enhances the sensitivity of WS 2 to both H 2 S and HCHO gases, concurrently improving the material's electronic properties and stability. Furthermore, metal doping into the WS 2 system induces a more pronounced electron transfer during the adsorption process with target gases, thereby further augmenting the intrinsic sensitivity of WS 2 to the target gases. Considering the desorption performance of gases, Ag−WS 2 emerges as a promising candidate for detecting HCHO and H 2 S at room temperature. Au−WS 2 , which is stable in adsorbing HCHO at room temperature and rapidly desorbing at elevated temperatures, presents itself as a potential material for efficient and reusable HCHO sensing at high temperatures. These research findings provide unique insights and directions for the development of efficient and sensitive gas sensors, offering robust support for addressing issues related to environmental monitoring. By delving into the gas-sensing performance of two-dimensional WS 2 nanomaterials under different metal dopings, this study contributes valuable references for the design of innovative sensor materials and technologies.

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Section: ■ Computation Methodsmentioning

confidence: 99%

Section: Computation Methodsmentioning

confidence: 99%

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS₂: A First-Principle

Kong,

Ma,

Zhang

et al. 2024

ACS Appl. Electron. Mater.

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Toxic gas molecules adsorbed on intrinsic and defective WS2: gas sensing and detection

Cui

Yang

Shen

et al. 2023

Applied Surface Science

110

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Corrosion behavior of WC-η coatings in molten zinc

et al. 2022

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First-principles calculations to explore the oxygen effects on WS2 film in marine environments

Cited by 6 publications

References 35 publications

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS₂: A First-Principle

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS₂: A First-Principle

Toxic gas molecules adsorbed on intrinsic and defective WS2: gas sensing and detection

Corrosion behavior of WC-η coatings in molten zinc

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First-principles calculations to explore the oxygen effects on WS2 film in marine environments

Cited by 6 publications

References 35 publications

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS2: A First-Principle

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS2: A First-Principle

Toxic gas molecules adsorbed on intrinsic and defective WS2: gas sensing and detection

Corrosion behavior of WC-η coatings in molten zinc

Contact Info

Product

Resources

About

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS₂: A First-Principle

Metal (Au, Ag, Pt) Doping Effects on the Gas-Sensing Mechanism and Characteristics of Two-Dimensional WS₂: A First-Principle