DFT study of the electronic properties and gas sensing characteristics of the novel Ag2O modified BP/BSe van der Waals heterostructures DOI Creative Commons
Amirali Abbasi

Scientific Reports, Год журнала: 2025, Номер 15(1)

Опубликована: Май 21, 2025

Язык: Английский

Enhanced adsorption and biosensing performance of adenine (C5H5N5) and guanine (C5H5N5O) nucleobases on the novel ZnO-MoSe2 nanosheets: A theoretical study DOI
Amirali Abbasi, Rovnag Rzayev, A.A. Niyazova

и другие.

Materials Chemistry and Physics, Год журнала: 2025, Номер unknown, С. 130559 - 130559

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

2
Sensing Performance of Crn (n = 1–3) Clusters Doped WSe2 and WTe2 for Gases in Power Transformer Winding Deformation Fault by DFT Calculation DOI
Haonan Xie,

Guozhi Lin,

Hao Wu

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 27, 2025

In order to verify the adsorption effect of WTe2 on fault gas power transformer winding deformation, this paper uses density functional theory (DFT) study and compare mechanism sensing characteristics three gases (CO, CO2, C2H2) surface WSe2 substrates after cluster doping with Crn (n = 1-3). By analyzing binding energy, band structure, distance, DCD DOS two substrate systems, Cr doped is compared. Higher stability conductivity indicate that beneficial for substrates. CO CO2 have best performance among systems Cr2-WSe2, while C2H2 can be captured by Cr3-WTe2. This also analyzes work function, gap energy gap, further verifying changes described in previous article. addition, recovery time sensitivity are used discuss practical application prospects doping, corresponding conclusions obtained. provides a theoretical basis evaluating preventing deformation failures transformers, new insights into whether as mainstream gas-sensitive material engineering fields.

Язык: Английский

Процитировано

1
Theoretical study of gas-sensitive properties of O+Pd13 clusters DOI
Wenli Xie, Bin Cui, Desheng Liu

и другие.

Surface Science, Год журнала: 2025, Номер unknown, С. 122723 - 122723

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

0
Tuning the Gas Sensing Properties of ZrS2 Monolayers via Pt Modification: Insights from DFT Simulations DOI
Xiaoqian Lin, Xin Zhang, Ye‐Yan Qin

и другие.

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 4, 2025

This study investigates the gas sensing properties of Pt-modified ZrS2 monolayers for seven harmful environmental gases (CO, H2S, NH3, NO, NO2, SO2, and SO3) using density functional theory (DFT). The adsorption structures, charge transfer, band states, sensitivity, recovery times are systematically analyzed. results reveal that Pt modification significantly enhances capability ZrS2, leading to notable changes in its electronic properties. For Pt@ZrS2, such as CO, SO3 increases gap, which reduces conductivity, whereas NO2 causes a decrease enhancing conductivity. In contrast, Pt-doped shows reduction gap upon most gases, except gap. Sensitivity calculations indicate Pt@ZrS2 exhibits highest sensitivity CO with values 156.72 33.56, respectively, at room temperature. Recovery time analysis demonstrates is suitable real-time monitoring while ideal H2S. These findings suggest have great potential selective detection making them promising candidates applications.

Язык: Английский

Процитировано

0
Sensing Performance of Fe-Doped C3B Monolayers for Dissolved Gases in Transformer Oil: A Comprehensive DFT Investigation DOI
Xiaoqian Lin, Xin Zhang,

Peng-Bin Pan

и другие.

Surfaces and Interfaces, Год журнала: 2025, Номер unknown, С. 106186 - 106186

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Fabrication and characterization of WS2/AlN/Si S-I-S heterojunction for emergent material photovoltaic applications DOI
M. Benhaliliba, Meltem Dönmez Kaya, Süleyman Özçelik

и другие.

Applied Physics A, Год журнала: 2025, Номер 131(4)

Опубликована: Март 14, 2025

Язык: Английский

Процитировано

0
Ab-Initio Study of Run and Rhn (n = 1–3) Nanoclusters on Monolayer MoSSe for Sensing Industrial Toxic Gases DOI
Yang He, Haonan Xie,

Guozhi Lin

и другие.

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

Опубликована: Март 21, 2025

Язык: Английский

Процитировано

0
DFT study of small gas molecules (C2H2, CH4, CO and H2) adsorbed on Au, Ag-doped ZnO monolayer DOI
Qing An, Juan Li, Jian Peng

и другие.

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 142043 - 142043

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Theoretical study of single-layer V3C2Tx MXene for sensing trace SF6 decomposition characteristic components DOI
Liying Zhang, Yanfeng Xiao,

Yun Tan

и другие.

Chemical Physics Letters, Год журнала: 2025, Номер unknown, С. 142050 - 142050

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Simulation and experiment on thermocatalytic conversions of SF 6 by TiO 2 /SiC DOI

Nian Tang,

Dongwei Sun, Kexin Zhu

и другие.

Molecular Physics, Год журнала: 2025, Номер unknown

Опубликована: Апрель 6, 2025

Язык: Английский

Процитировано

0