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, Journal Year: 2024, Volume and Issue: 352, P. 128260 - 128260

Published: June 1, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 409, P. 125389 - 125389

Published: June 29, 2024

Language: 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, Journal Year: 2025, Volume and Issue: unknown, P. 105852 - 105852

Published: Jan. 1, 2025

Language: 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, Journal Year: 2025, Volume and Issue: 192, P. 109411 - 109411

Published: Feb. 24, 2025

Language: Английский

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Pd-decorated MoSi2N4 monolayer: Enhanced nitrobenzene sensing through DFT perspective

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127310 - 127310

Published: March 1, 2025

Language: 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, Journal Year: 2025, Volume and Issue: 253, P. 113824 - 113824

Published: March 13, 2025

Language: Английский

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Heteroatom decorated C2N monolayer for gas-sensing application: Insight from first-principles

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(12)

Published: March 27, 2025

Development of novel gas-sensing materials is essential to high-performance gas sensors for monitoring target gases in industrial production and environmental protection. Herein, we investigate two types the heteroatom-decorated C2N monolayer, denoted as M@C2N (M = Mn Ni) B-C2N, their functionality toward seven small gaseous molecules (H2, O2, N2, CO, CO2, NH3, H2O). The key characteristics concerning chemiresistive (CR) field-effect transistor (FET) sensing have been thoroughly explored. results show that Mn@C2N Ni@C2N can work either CR or FET detecting H2, H2O, whereas B-C2N a disposable sensor NH3. are most selective O2 followed by CO H2O an oxygen- ammonia-free environment, while More importantly, adsorption strength molecule plays critical role mechanism well selectivity, recovery time, sensitivity. This study offers theoretical perspectives on 2D hybrid carbon-based nanomaterials efficient sensing.

Language: Английский

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Machine Learning-Assisted Screening of Transition Metal-Doped TMDs for Binding Energy and Charge Transfer Prediction

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112603 - 112603

Published: April 1, 2025

Language: Английский

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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, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 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.

Language: 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, Journal Year: 2024, Volume and Issue: 30(4)

Published: March 28, 2024

Language: Английский

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