Exploring the performance of pristine and vacancy-defected B₃C₂N₃ nanosheets for the detection and removal of environmentally harmful radicals: a DFT study

New Journal of Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

The pristine and vacancy-defected B 3 C 2 N monolayers demonstrated dual functionality as a scavenger sensor for HO , NO NO, OH radicals.

Язык: Английский

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Influence of shear strain on the electronic properties of monolayers MoS2, WS2, and MoS2/WS2 vdW heterostructure

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(4)

Опубликована: Март 28, 2024

Язык: Английский

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Influence of Be vacancy on 2D BeN₄ single-layer for enhanced H₂S sensing: prediction from first-principles simulations

Journal of Physics D Applied Physics, Год журнала: 2024, Номер 57(27), С. 275301 - 275301

Опубликована: Апрель 4, 2024

Abstract A notable surge in research interest directed towards the exploration and development of two-dimensional materials, specifically realm advancing nano-devices, with a special focus on applications gas detection, has been observed. Among these spotlight fallen newly synthesized single-layered Dirac Semimetal, known as BeN 4 , which holds great promise potential candidate for an efficient sensor. The current investigation uses first-principles calculations to examine H 2 S detection capability pristine point-defect-tempted single-layers. molecule observed be weakly adsorbed pure through weak van der Waals interaction exhibiting very low adsorption energy −0.0726 eV insignificant charge transport. impact Be vacancy point defect was −0.582 eV, manifested by enhanced transmission (0.02 e) from defects. reasonable physical steadiness modest recovery time (6 ms) at ambient conditions indicate possibility point-defected being contender sensor material designing developing robust In addition, exhibited selective response molecules. Our findings will provide reference line fabrication innovative detectors, showcasing practical implications enhancements structures.

Язык: Английский

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Adsorption and gas-sensing properties of formaldehyde on defective MoS2 monolayers: A first-principles study

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 179, С. 108492 - 108492

Опубликована: Май 14, 2024

Язык: Английский

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Atomic-level insights into sensing performance of toxic gases on the InSe monolayer decorated with Pd and Pt under humid environment

Sensors and Actuators A Physical, Год журнала: 2024, Номер 378, С. 115846 - 115846

Опубликована: Сен. 3, 2024

Язык: Английский

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Enhanced Spintronic and Electronic Properties in MTe2-GdCl2 (M=Mo, W) Heterojunctions

Surfaces and Interfaces, Год журнала: 2024, Номер unknown, С. 105364 - 105364

Опубликована: Окт. 1, 2024

Язык: Английский

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Distribution and Evaporation Characteristics of Rb and Cs in Complex Salt Brine Systems

Applied Geochemistry, Год журнала: 2024, Номер unknown, С. 106216 - 106216

Опубликована: Ноя. 1, 2024

Язык: Английский

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Highly sensitivity of nitrobenzene on the ZnO monolayer and the role of strain engineering

Applied Surface Science, Год журнала: 2024, Номер unknown, С. 161280 - 161280

Опубликована: Сен. 1, 2024

Язык: Английский

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Strain engineering in 2D biphenylene network for superior ammonia sensing: Predictions from DFT simulations

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 188, С. 109233 - 109233

Опубликована: Дек. 28, 2024

Язык: Английский

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MgTe for efficient adsorption of lithium-ion battery fault gases (H2, CO, and CO2) and failure risk index calculation: a DFT computational study

Surfaces and Interfaces, Год журнала: 2024, Номер 53, С. 104995 - 104995

Опубликована: Авг. 25, 2024

Язык: Английский

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