Gas Sensitive Analysis of Composite MoS₂(001) Surface to Air Discharge Products: A DFT Study

IEEE Sensors Journal, Год журнала: 2023, Номер 23(19), С. 22188 - 22195

Опубликована: Авг. 18, 2023

Air discharge characteristic gas detection is considered as one of the most reliable methods in fault diagnosis air switchgear. Based on first-principles density functional theory, adsorption and sensing properties transition metal (Cr) modified MoS2(001) monolayer three gases (CO, NO, NO2) are analyzed. First, Cr-doped model obtained by modeling analyzing different doping sites, subsequent theory (DFT) calculation done. this model, many kinds structures were constructed optimized. The parameters structure, energy, distance obtained. Furthermore, differential charge (DCD), state density, response performance, performance system results show that Cr-MoS2(001) has good to gases. CO molecules can be rapidly desorbed from surface at room temperature. potential a low-power sensor material for detecting solid adsorbent cleaning NO NO2 This work provides theoretical guidance development MoS2-based sensors discharge.

Язык: Английский

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

ACS Applied Electronic Materials, Год журнала: 2024, Номер 6(2), С. 958 - 968

Опубликована: Фев. 16, 2024

Highly sensitive gas sensors play a crucial role in monitoring the concentration of harmful gases within automobile interiors, ensuring well-being occupants. In this study, computational approach employing density-functional theory was utilized to investigate gas-sensing performance two-dimensional WS2 nanomaterials doped with precious metals (Au, Ag, and Pt), particularly detection hazardous such as formaldehyde (HCHO) hydrogen sulfide (H2S). The research findings indicate that introduction metal dopants significantly enhances sensitivity both H2S HCHO gases, concurrently improving material's electronic properties stability. Furthermore, doping into system induces more pronounced electron transfer during adsorption process target thereby further augmenting intrinsic gases. Considering desorption Ag–WS2 emerges promising candidate for detecting at room temperature. Au–WS2, which is stable adsorbing temperature rapidly desorbing elevated temperatures, presents itself potential material efficient reusable sensing high temperatures. These provide unique insights directions development sensors, offering robust support addressing issues related environmental monitoring. By delving under different dopings, study contributes valuable references design innovative sensor materials technologies.

Язык: Английский

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Exploration of SF6 and its decomposed gases in adsorption and sensing (four modified WSe2 monolayers at quantum level)

Surfaces and Interfaces, Год журнала: 2024, Номер 51, С. 104606 - 104606

Опубликована: Июнь 18, 2024

Язык: Английский

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GeC monolayer: A promising 2D material for reusable SO2 and NO2 gas sensor with high sensitivity

Materials Today Communications, Год журнала: 2024, Номер 40, С. 110085 - 110085

Опубликована: Авг. 1, 2024

Язык: Английский

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Nb-doped PtS2 monolayer for detection of C2H2 and C2H4 in on-load tap-changer of the oil-immersed transformers: A first-principles study

Chemical Physics Letters, Год журнала: 2022, Номер 802, С. 139755 - 139755

Опубликована: Июнь 10, 2022

Язык: Английский

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High gas sensing performance of inorganic and organic molecule sensing devices based on the BC₃N₂ monolayer

Physical Chemistry Chemical Physics, Год журнала: 2022, Номер 24(38), С. 23769 - 23778

Опубликована: Янв. 1, 2022

Recently, a novel two-dimensional (2D) BC3N2 monolayer has gained lot of attention due to its graphene-like structure, and it was first reported by using the particle swarm optimization algorithm ab initio calculations. Combining density functional theory with non-equilibrium Green's function method, 2D BC3N2-based nanodevice been theoretically constructed gas sensing performance for inorganic organic molecules extensively investigated. The results revealed that remains metallic thermodynamic stability. Meanwhile, analysis show CO, NO, NO2 C2H2 HCHO have strong chemical interactions were chemically adsorbed onto BC3N2. In contrast, between NH3, SO2, CH4, C2H4 CH3OH are very weak these adopt physical adsorption. case chemisorption, electronic transport behaviors devices sensitive molecules, sensitivity is strongly anisotropic, especially ratios from 7.30 10.43 (from 2.51 2.79) under different bias voltages along zigzag (armchair) direction. For device not particularly sensitive, maximum ratio only 1.36 CO. large anisotropic can reach up 2.66/6.22 electron armchair directions CO/C2H2 in devices. Accordingly, high be disclosed displaying scattering state around Fermi level at during process. As result, could used devices, molecule C2H2.

Язык: Английский

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C6N7 monolayer as an innovative sensor and scavenger for NO, H2S and SO2: A first-principles study

Surfaces and Interfaces, Год журнала: 2023, Номер 39, С. 102971 - 102971

Опубликована: Май 23, 2023

Язык: Английский

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Blue phosphorus phase GeSe monolayer for nitrogenous toxic gas sensing: A DFT study

Sensors and Actuators A Physical, Год журнала: 2023, Номер 365, С. 114861 - 114861

Опубликована: Ноя. 23, 2023

Язык: Английский

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Influence of vacancy defects on 2D BeN₄ monolayer for NH₃ adsorption: a density functional theory investigation

Nanotechnology, Год журнала: 2023, Номер 34(43), С. 435504 - 435504

Опубликована: Июль 25, 2023

Two-dimensional materials have attracted a great deal of interest in developing nanodevices for gas-sensing applications over the years. The 2D BeN4monolayer, recently synthesized single-layered Dirac semimetal, has potential to function as gas sensor. This study analyzes NH3sensing capacity pristine and vacancy-induced BeN4monolayers using first-principles density functional theory (DFT) calculations. As per results, NH3molecule is physisorbed on BeN4via weak Van der Waals interaction with poor adsorption energy -0.41 eV negligible charge transfer. Introducing Be vacancy BeN4increased NH3adsorption -0.83 due improved transfer (0.044 e) from defective monolayer NH3molecule. structural stability, sufficient recovery time (74 s) at room temperature, superior work sensitivity promise application BeN4as an NH3sensor. research will be theoretical groundwork creating innovative BeN4-based NH3gas sensors.

Язык: Английский

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Catechol Sensing Performance of Pd-Functionalized Two-Dimensional Polyaramid: A DFT Investigation

Langmuir, Год журнала: 2024, Номер 40(5), С. 2577 - 2590

Опубликована: Янв. 29, 2024

Catechol (Cc) molecule adsorption on a pristine and transition metal (TMs = Sc, Pd, Cu)-functionalized two-dimensional polyaramid (2DPA) monolayer is systematically studied by the first-principles density functional theory method. The weak physisorption (−0.29 eV) charge transfer of Cc with p-2DPA result in very quick recovery time (150 μs), hindering sensing capability p-2DPA. Although TM functionalization greatly improved ability, Pd-functionalized 2DPA was shown to be best choice for due reasonable energy −1.39 eV expedited between Pd atom. change band gap and, hence, conductivity Pd-2DPA system response demonstrate its higher sensitivity than that work function upon also investigated. In addition electronic properties, optical properties after analyzed. structural stability validated performing ab initio molecular dynamics simulations at 300 K. complete desorption from attained annealing material 550 K under visible light (τ 5.4 s) 450 UV 3.7 s). Moreover, diffusion barrier +1.35 confirmed functionalized atoms did not diffuse through crystal form clusters. This study could lay theoretical foundation developing possibly new-generation sensors detecting molecules.

Язык: Английский

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