Single Rh atom decorated pristine and S-defected PdS2 monolayer for sensing thermal runaway gases in a lithium-ion battery: A first-principles study

Surfaces and Interfaces, Год журнала: 2023, Номер 37, С. 102735 - 102735

Опубликована: Фев. 17, 2023

Язык: Английский

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Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂for NH₃gas detection

RSC Advances, Год журнала: 2022, Номер 12(40), С. 25992 - 26010

Опубликована: Янв. 1, 2022

2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their doped boron (B@MoS2-QD), nitrogen (N@MoS2-QD), phosphorus (P@MoS2-QD), silicon (Si@MoS2-QD) surfaces have been theoretically investigated using density functional theory (DFT) computation to understand mechanistic sensing ability, such as conductivity, selectivity, sensitivity toward NH3 gas. The results from electronic properties showed that P@MoS2-QD had the lowest energy gap, which indicated an increase in electrical conductivity better adsorption behavior. By carrying out comparative studies m062-X, ωB97XD, B3LYP, PBE0 methods at 6-311G++(d,p) level of theory, most negative values were observed ωB97XD for surface, signifying preferred chemisorption surface detection. provided this study also indicate dopant is a promising material monitoring ammonia gas real world. We hope research work will provide informative knowledge experimental researchers realize potential dopants, specifically candidate sensors detect

Язык: Английский

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Ni-decorated WS ₂ -WSe ₂ heterostructure as a novel sensing candidate upon C ₂ H ₂ and C ₂ H ₄ in oil-filled transformers: a first-principles investigation

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Апрель 16, 2025

Язык: Английский

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Yttrium- and zirconium-decorated Mg₁₂O₁₂–X (X = Y, Zr) nanoclusters as sensors for diazomethane (CH₂N₂) gas

RSC Advances, Год журнала: 2023, Номер 13(36), С. 25391 - 25407

Опубликована: Янв. 1, 2023

Diazomethane (CH2N2) presents a notable hazard as respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern the field of environmental research to develop sensor material that exhibits heightened sensitivity and conductivity for detection adsorption this gas. Therefore, study aims provide comprehensive analysis geometric structure three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), CH2N2@ZrMgO (CZ1), addition pristine MgO nanocages. The investigation involves theoretical employing DFT/ωB97XD method at GenECP/6-311++G(d,p)/SDD level theory. Notably, examination bond lengths within cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Mg23-O4 thereby offering valuable insights into structural properties interactions with CH2N2 Intriguingly, after interaction, length variations were observed, exhibiting shorter bonds showcasing longer bonds. Meanwhile, displayed bonds, except Mg19-O4, suggesting increased stability due distances. further investigated electronic properties, revealing changes energy gap influenced electrical sensitivity. Zr@MgO, CH2N2@MgO, CH2N2@YMgO, CH2N2@ZrMgO, indicating weak on surface. Conversely, Y@MgO showed decrease energy, strong interaction. pure surface exhibited ability donate accept electrons, an 4.799 eV. Surfaces decorated yttrium zirconium decreased energies highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO), well gap, Zr@MgO had before adsorption, but C1 significantly higher implying also examined density states, demonstrating significant its surfaces adsorption. Moreover, techniques employed, natural (NBO), quantum theory atoms molecules (QTAIM), noncovalent interaction (NCI) analysis, which provided bonding, charge density, intermolecular interactions. findings contribute deeper understanding sensing mechanisms gas nanocage surfaces, shedding light conductivity, recovery time. These results hold significance gas-sensing applications basis exploration development field.

Язык: Английский

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Dissolved gases analysis in transformer oil using TM (Pd, Ir, Au) modified MoSSe monolayer: A DFT study

Computational and Theoretical Chemistry, Год журнала: 2024, Номер 1237, С. 114632 - 114632

Опубликована: Май 5, 2024

Язык: Английский

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Ni-Dispersed PdS₂ Monolayer as a Potential Sensing Material for Dissolved Gas Analysis in Electrical Transformers: A First-Principles Study

ACS Omega, Год журнала: 2024, Номер 9(5), С. 5829 - 5837

Опубликована: Янв. 29, 2024

To perform the dissolved gas analysis in transformer oil, this work, we propose Ni-dispersed PdS2 (Ni-PdS2) monolayer as a promising sensing material for three typical gases H2, CO, and C2H2. For Ni-dispersing process, find that Ni atoms can be chemically stably adsorbed on surface with binding energy of −4.11 eV. adsorption systems, it is found Ni-PdS2 allows physisorption H2 molecules chemisorption CO C2H2 molecules. Besides, electronic properties Ni-PdS2/gas system reveals its potential resistance-type or sensor responses −40.9 261.5%, separately, WF indicates low WF-based gases. These findings indicate behavior gas-sensing monolayer, which expect facilitate more investigations about PdS2-based materials applications adsorptions some other fields.

Язык: Английский

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Adsorption and sensing properties of dissolved gases in transformer oil using Cun and Pdn (n=1-3) cluster doped WSe2 monolayers

Sensors and Actuators A Physical, Год журнала: 2024, Номер 377, С. 115742 - 115742

Опубликована: Июль 24, 2024

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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DFT study on the adsorption and sensing properties of dissolved gases (H2, CO and CH4) in transformer oil on PdO-doped In2O3 (1 1 0) surfaces

Chemical Physics Letters, Год журнала: 2023, Номер 832, С. 140865 - 140865

Опубликована: Окт. 15, 2023

Язык: Английский

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Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga₁₂X₁₂ (X = N, O))

Journal of Computational Biophysics and Chemistry, Год журнала: 2023, Номер 23(01), С. 63 - 77

Опубликована: Авг. 28, 2023

Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and Ge) ([Formula: see text][Formula: text], where X = N, O) as proficient adsorbents for 2,4-dichloropropionic acid (Dal) was conducted using the DFT/[Formula: text]B97X-D functional a 6-311++G(d,p) basis set. Notably, [Formula: text]-decorated nano-structures demonstrated superior efficiency compared to their text] counterparts. In analysis electronic structure, Ga@Si_Dal (GS2) exhibited narrow band gap 3.237 eV between conduction valence bands, signifying heightened system conductivity. For adsorption system, displayed an distance 2.45400 Å, most stable optimal value −2159.31 upon Dal adsorption. GaN@B_Dal (B1) shortest bond length at 1.267 Å. The computed energy values comparative assessment were universally negative, indicating robust interaction adsorbent adsorbate. GaO@Ge_Dal (GG2) boasted negative −4.811 kcal/mol when other surfaces. study underscored GaO@Si_Dal possessing more potent non-covalent than adorned surfaces, substantiated by its higher electron density Laplacian density. This research offers valuable insights both researchers industrialists engaged in combating environmental pollution.

Язык: Английский

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