First-principles study on the gas sensing properties of precious metal modified(Ag, Au) Janus MoSeTe for lithium ion thermal runaway gas

Separation and Purification Technology, Год журнала: 2024, Номер 352, С. 128260 - 128260

Опубликована: Июнь 1, 2024

Язык: Английский

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The First-Principles investigation of sensing and removal applications of nitrobenzene using pristine and Sc decorated B9N9 nanoring

Journal of Molecular Liquids, Год журнала: 2024, Номер 409, С. 125389 - 125389

Опубликована: Июнь 29, 2024

Язык: Английский

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High performance of a vacancy-defected B3C2N3 nanosheets for lithium storage in Li-ion batteries: A first-principles study

Materials Science in Semiconductor Processing, Год журнала: 2025, Номер 192, С. 109411 - 109411

Опубликована: Фев. 24, 2025

Язык: Английский

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Two-dimensional ScTe2 monolayer: An efficient anode material for sodium-ion battery and cathode material for lithium-ion and potassium-ion battery

Computational Materials Science, Год журнала: 2025, Номер 253, С. 113824 - 113824

Опубликована: Март 13, 2025

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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Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation

Journal of Molecular Modeling, Год журнала: 2024, Номер 30(8)

Опубликована: Июль 8, 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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Optimizing the Glucose Sensing performance in 2D MoTe2 via vdW Heterojunction formation with rGO: A DFT Approach

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 105852 - 105852

Опубликована: Янв. 1, 2025

Язык: Английский

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