Au doped MXene for sulphurous gases sensing: a DFT study

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 14, 2025

Sulfur-containing gas reflects the internal operation of SF6 gas-insulated switchgear and is great importance for insulation fault diagnosis equipment. Based on density functional theory (DFT), several sulfur-containing gases are selected as target detection gases, Au-doped Ti3C2Tx MXene used sensing material to carry out adsorption simulation in this paper. These results suggest that O OH terminated Au@Ti3C2Tx have larger energies well charge transfer SO2 SOF2, furthermore, combined with states analysis molecular frontier orbital analysis, it's found can lead changes near 0 eV band gap, which be SOF2 sensor. provide initial insights into application monitoring electrical equipment, evaluating working condition equipment by detecting SOF2.

Язык: Английский

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The drug delivery of methimazole through the sensing function assessments of BeO fullerene-like particles: DFT study

Chemical Physics Impact, Год журнала: 2023, Номер 7, С. 100335 - 100335

Опубликована: Окт. 7, 2023

Язык: Английский

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Pristine and Alkaline Earth Metal‐Decorated C₂₄N₂₄ Fullerenes as Potential Sensors for Halomethanes: A Comparative DFT Investigation

ChemistrySelect, Год журнала: 2025, Номер 10(2)

Опубликована: Янв. 1, 2025

Abstract In this paper, attempts were made to investigate the adsorption potential of pristine and alkaline earth metal (AEM)‐decorated C 24 N fullerenes toward halomethanes (XCH 3 , where X═F, Cl, Br). By means DFT calculations, XCH ⋯C ⋯AEM@C complexes (AEM═Be Mg) adequately examined. Upon energetic features, FCH ⋯Mg@C complex exhibited most negative interaction energies with values −21.01 −22.61 kcal/mol, respectively. From thermodynamic analysis, spontaneous exothermic natures interactions affirmed, unveiling favorable role Mg decoration in enhancing process. SAPT electrostatic forces dominated within ⋯Be/Mg@C complexes. FMOs notable alterations distribution molecular orbitals studied noticed, indicating effect on electronic features fullerenes. Further, E gap decreased after process which enhanced electrical conductivity fullerens. DOS plots, capacity Be/Mg@C adsorb molecules was affirmed. Solvation demonstrated favorability water phase. The present findings established AEM@C as effective candidates for detecting halomethanes.

Язык: Английский

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Ti3C2Tx (T = F, O, OH) as a sensor for dissolved gas in transformer oil: A theoretical study

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1238, С. 114712 - 114712

Опубликована: Июнь 16, 2024

Язык: Английский

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Transition metal enhanced black phosphorus for early thermal runaway gas detection of lithium-ion batteries: A theoretical study

Chemical Physics Letters, Год журнала: 2024, Номер 857, С. 141675 - 141675

Опубликована: Окт. 10, 2024

Язык: Английский

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