Density function theory investigation of bimetallic phthalocyanine as a potential sensor and scavenger for nitrogen-containing toxic gases

Journal of environmental chemical engineering, Год журнала: 2024, Номер 12(5), С. 113687 - 113687

Опубликована: Июль 28, 2024

Язык: Английский

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DFT Study of Boron Nitride Nanotubes Modified with Metal Oxide Clusters (CrO₃, MoO₃, and WO₃) as Sensing Materials for Acetone Detection

ACS Applied Nano Materials, Год журнала: 2025, Номер unknown

Опубликована: Фев. 9, 2025

Язык: Английский

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Pd and Pd-B modified g-CN monolayer as innovative sensor and scavenger for CO, NO2, C2H2 and C2H4: A DFT study

Chemical Physics Letters, Год журнала: 2024, Номер 846, С. 141333 - 141333

Опубликована: Май 13, 2024

Язык: Английский

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Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases

Applied Surface Science, Год журнала: 2024, Номер 670, С. 160725 - 160725

Опубликована: Июль 14, 2024

Язык: Английский

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Theoretical investigation of Ag and Au modified CSiN monolayer as a potential gas sensor for air decomposition components detection

Journal of Molecular Liquids, Год журнала: 2024, Номер 410, С. 125648 - 125648

Опубликована: Июль 28, 2024

Язык: Английский

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Computational exploring the potential of pure and Ag-decorated WTe2 for detecting volatile organic compounds (VOCs)

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 182, С. 108710 - 108710

Опубликована: Июль 22, 2024

Язык: Английский

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Defective Diamane: A Superior Sensor for Toxic Gases Capture and Detection with Excellent Selectivity, Sensitivity, and Reversibility at Room Temperature

Langmuir, Год журнала: 2024, Номер 40(28), С. 14623 - 14632

Опубликована: Июль 5, 2024

The toxic gases emitted from industrial production have caused significant damage to the environment and human health, necessitating efficient gas sensors for their detection removal. In this work, first-principles calculations are employed investigate potential application of diamanes high-performance sensors. results show that nine molecules (CO, CO2, NO, NO2, NH3, SO2, N2, O2, H2O) physisorbed on pristine diamane by weak van der Waals interactions. After introducing H/F defects, can effectively capture specific SO2) in presence interfering (N2, H2O), suggesting excellent selectivity anti-interference ability. Orbital hybridization charge redistribution between defective dominate enhanced adsorbate–substrate More importantly, high sensitivity good reversibility detecting CO, SO2 enable its reuse as a superior resistance-type sensor. Our provide valuable insights into shed light practical novel carbon-based materials gas-sensing field.

Язык: Английский

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Theoretical study on the strain improved adsorption of NH3 and O3 gases using Ge-doped monolayer tellurene

Materials Today Communications, Год журнала: 2025, Номер unknown, С. 111884 - 111884

Опубликована: Фев. 1, 2025

Язык: Английский

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Theoretical investigations of adsorption and sensing properties of M2Pc (M=Cr, Mo) monolayers towards volatile organic compounds

Colloids and Surfaces A Physicochemical and Engineering Aspects, Год журнала: 2025, Номер unknown, С. 136750 - 136750

Опубликована: Март 1, 2025

Язык: Английский

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Adsorption of gas molecules (C2H6, CO, H2S, CH2O, CH4, and CO2) on GeC monolayer: A first-principles study

Computational and Theoretical Chemistry, Год журнала: 2025, Номер unknown, С. 115263 - 115263

Опубликована: Апрель 1, 2025

Язык: Английский

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