Theoretical Investigation of Rhodium-Decorated Gallium Nitride Nanotubes for Sulfur Hexafluoride Decomposition Products Sensing and Scavenging Applications DOI
Qingfang Zhang, Shixian Fan, Jitao Zhang

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(45), P. 24086 - 24094

Published: Nov. 1, 2024

Gas-insulated switchgear (GIS) plays an important role as a modern power distribution device in plants and stations, which is commonly filled with SF6 insulating gas. During the equipment operation, inevitable partial discharge causes to be broken down into gas (SF4, SOF2, SO2, H2S), degrades insulation performance of GIS. This paper devoted detection removal SF4 are not conducive insulation, by exploring new gas-sensing materials for characteristic detection. Based on first-principles calculation, one hand, most stable adsorption configurations rhodium-decorated gallium nitride nanotubes (Rh-GaNNTs) systems were obtained. On other doping mechanisms analyzed band structure, density states, deformation charge density, molecular orbital theory. Subsequently, gas-sensitive Rh-GaNNTs these four impurity gases was evaluated analyzing sensing response recovery time. The stability time ranked > SOF2 SO2 H2S; order influence sensitivity H2S ≈ SOF2. Calculation results show potential Rh-doped surfaces reusable sensors suggest their use scavengers remove especially

Language: Английский

Susceptible Detection of Organic Molecules Based on C3B/Graphene and C3N/Graphene van der Waals Heterojunction Gas Sensors DOI

C. Luo,

Ning Yang,

Xiansheng Dong

et al.

ACS Sensors, Journal Year: 2024, Volume and Issue: 9(9), P. 4822 - 4832

Published: Sept. 12, 2024

Constructing van der Waals (vdW) heterostructures is a prospective approach that essential for developing new generation of functional two-dimensional (2D) materials and designing conceptual nanodevices. Using density-functional theory combined with nonequilibrium Green's function allows the theoretical systematic exploration electronic structure, transport properties, sensitivity organic small molecules adsorbed on 2D C

Language: Английский

Citations

15

DFT study of Cun (n = 1–3) cluster-modified WSe2 monolayers for the detection of SF6 decomposition gases (H2S, SO2, SOF2 and SO2F2) DOI
Haoming Zhang,

Ziwen Huang,

Jiaming Jiang

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 52, P. 104904 - 104904

Published: Aug. 11, 2024

Language: Английский

Citations

13

Research on hydrogen storage and its gas sensing modulation of two-dimensional BeN4 monolayer in relation to concentration, humidity, and metal modification DOI

Luzhen Xie,

Wenhao Yang,

Wensheng Zhou

et al.

Fuel, Journal Year: 2025, Volume and Issue: 387, P. 134430 - 134430

Published: Jan. 21, 2025

Language: Английский

Citations

2

Investigating transition metal (Fe, Co, Ni)-doped biphenylene network as a sensor for SF6 decomposition molecules detection at the atomic scale DOI

Jiaren Yuan,

Zhi-Gang Shao

Physica E Low-dimensional Systems and Nanostructures, Journal Year: 2025, Volume and Issue: 168, P. 116178 - 116178

Published: Jan. 9, 2025

Language: Английский

Citations

1

First-principles investigations of As-doped tetragonal boron nitride nanosheet for toxic gas sensing application DOI Creative Commons
Kamal Hossain, Mohammad Tanvir Ahmed,

Rabeya Akter Rabu

et al.

Nanoscale Advances, Journal Year: 2024, Volume and Issue: 7(1), P. 354 - 369

Published: Nov. 21, 2024

The adsorption of CO 2 , SO 3 and H S gases on pristine As-doped tetragonal boron nitride sheets (BNS) has been studied. As-doping significantly improves BNS's process.

Language: Английский

Citations

5

Unveiling adsorption characteristics of Borophosphene monolayer: High electronic anisotropy and gas sensing performance DOI
Wenhao Yang,

Haiqing Wan,

Tong Chen

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 181, P. 108653 - 108653

Published: July 2, 2024

Language: Английский

Citations

3

Transition-metal-doped biphenylene for enhanced CO detection: A high-throughput first-principles study DOI
Jianyu Zhang, Liying Cui, Ying Xie

et al.

Applied Surface Science, Journal Year: 2024, Volume and Issue: 675, P. 160935 - 160935

Published: Aug. 9, 2024

Language: Английский

Citations

3

Gas sensitivity evaluation of decomposition gases in environmentally friendly insulating devices (C4F7N/CO2) (Chromium cluster-modified BNNTs surface interface at the atomic scale) DOI
Jianjun Cao, Mingxiang Wang, Yiyi Zhang

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 54, P. 105202 - 105202

Published: Oct. 9, 2024

Language: Английский

Citations

3

Strong Toxic Gas Detection on Penta-BCP Monolayers: Insights from DFT Calculations DOI Creative Commons
Thanasee Thanasarnsurapong,

Suchanuch Sringamprom,

Pakpoom Reunchan

et al.

Talanta Open, Journal Year: 2025, Volume and Issue: unknown, P. 100412 - 100412

Published: Jan. 1, 2025

Language: Английский

Citations

0

Exploring the Sensing Performance of T-Graphene, T-Boron Nitride, and Their Lateral Heterostructure for Toxic CO, NO, NO2, and SO2 Gas Molecules DOI
Siraj Ud Daula Shamim, Ahmad Hassan Siddique,

Bivas Kumar Dash

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

In this observation, density functional theory calculations were carried out to examine the adsorption performance of T-graphene (TG), T-boron nitride (TBN), and their heterostructure (TG-TBN) toward CO, SO2, NO, NO2 gas molecules. To observe sensing nanosheets, energy with distance, charge transfer, electronic properties, sensitivity, recovery time have been investigated. The molecules adsorbed in tetragonal (T) octagonal (O) sites which we found that O site was more favorable. case interaction between TG gases, low behavior has found, but TBN TG-TBN exhibit favorable gases. Among four SO2 interact chemisorption energy, are -0.911 -1.75 eV, at site, respectively. During interaction, gases gain -0.139e -0.428e charges from TBN. shows high properties NO energies -1.21 -1.35 DOS spectra show extra states generated Fermi level on nanosheets. Low times observed during desorption; TG-TBN, 0.19 1.56 s T for 28.32 41.04 molecule. Therefore, can be used as a sensor

Language: Английский

Citations

0