Unveiling the potential of Newly Synthesized 2D TMCC Monolayer for H2S gas sensing: A DFT Study DOI

Unnati Jethawa,

Ajay Chaudhari, Brahmananda Chakraborty

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 105098 - 105098

Published: Sept. 1, 2024

Language: Английский

DFT Study of Metal (Ag, Au, Pt)-Modified SnS2 for Adsorption of SF6 Decomposition Gases in Gas-Insulated Switchgear DOI
Yuhang Wang, Yingang Gui, Jiarui Yang

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(13), P. 7049 - 7059

Published: March 23, 2024

In this study, the gas-sensitive response of metal (Ag, Au, Pt)-modified SnS2 toward SF6 decomposition gases (SOF2, SO2F2, SO2, H2S) in gas-insulated switchgear was studied by analyzing adsorption structure, band charge transfer, and density states based on functional theory. The results show that four target pristine belongs to weak physical adsorption. Compared with SnS2, energy transition atom-modified monolayer has been improved a certain extent capacity these obviously improved. Moreover, recovery time Ag-SnS2/SOF2, Ag-SnS2/SO2F2, Au-SnS2/SOF2, Au-SnS2/SO2F2, Pt-SnS2/SO2F2 is too short, indicating conditions have poor sensitivity are not suitable as detection materials for gases. According different changes conductivity during adsorption, it provides feasible solution detect each gas. This theoretical study effectively explained sensing properties between metal-modified monolayers

Language: Английский

Citations

19
Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases DOI
Yingying Ma, Huihui Xiong, Lei Gan

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 45, P. 103910 - 103910

Published: Jan. 20, 2024

Language: Английский

Citations

13
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

12
Cr2-modified g-CN interface: A novel gas sensitive material for decomposition products of green insulating gas CF3SO2F DOI

Yang Xu,

Mingxiang Wang, Yiyi Zhang

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 46, P. 104077 - 104077

Published: Feb. 17, 2024

Language: Английский

Citations

9
Quantum-level investigation of air decomposed pollutants gas sensor (Pd-modified g-C3N4) influenced by micro-water content. DOI
Pengfei Jia, Mingxiang Wang, Changyou Ma

et al.

Chemosphere, Journal Year: 2024, Volume and Issue: 358, P. 142198 - 142198

Published: April 30, 2024

Language: Английский

Citations

9
DFT Study of Boron Nitride Nanotubes Modified with Metal Oxide Clusters (CrO3, MoO3, and WO3) as Sensing Materials for Acetone Detection DOI
Yuanchao Li, Yan Wang, Xiliang Yan

et al.

ACS Applied Nano Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 9, 2025

Language: Английский

Citations

1
Exploration of SF6 and its decomposed gases in adsorption and sensing (four modified WSe2 monolayers at quantum level) DOI
Pengfei Jia, Jianjun Cao, Mingxiang Wang

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 51, P. 104606 - 104606

Published: June 18, 2024

Language: Английский

Citations

7
Bimetallic Phthalocyanine Monolayers as Promising Materials for Toxic H2S, SO2, and SOF2 Gas Detection: Insights from DFT Calculations DOI

Rou Xue,

Yanan Guo, Hongxing He

et al.

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

Published: Feb. 6, 2025

The development of a high-performance gas sensor for the rapid and efficient detection harmful SF6 decomposition gases (H2S, SO2, SOF2) is crucial equipment environmental monitoring safeguarding human health. In this work, first-principles calculations were conducted to assess adsorption performance sensing characteristics these on two-dimensional metal-dimer-modified phthalocyanine (Mn2Pc, Tc2Pc, MnTcPc) surfaces. results demonstrate that Mn2Pc, MnTcPc monolayers possess enhanced structural stability. monolayer materials show strong capabilities (|Eads| > 0.90 eV) significant electron transfer (|Qt| 0.017 e) interact favorably with aforementioned toxic gases, indicating their superior capacities SOF2, H2S. microscopic interaction mechanisms between SF6-decomposed molecules nanosheets are elucidated through analyses density distribution, differential charge states. Furthermore, upon absorption H2S, work function band gap energy undergo changes, magnetic moments also exhibit substantial alterations, suggesting high sensitivity SOF2. Considering balance strength, sensitivity, recovery time, single-layer films deemed be gas-sensing potential, suitable sustainable sensors targeting SOF2 effective capabilities.

Language: Английский

Citations

0
Theoretical investigations of adsorption and sensing properties of M2Pc (M=Cr, Mo) monolayers towards volatile organic compounds DOI
Junhui Li,

Yifu Zhang,

Huihui Xiong

et al.

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2025, Volume and Issue: unknown, P. 136750 - 136750

Published: March 1, 2025

Language: Английский

Citations

0
Ni-doped ZrSe 2 monolayer as a promising NO 2 and O 3 gas sensor in ring main unit: A first-principles study DOI

Songsheng Jiang,

Hailong Wu, Fu Li

et al.

Molecular Physics, Journal Year: 2025, Volume and Issue: unknown

Published: May 7, 2025

Language: Английский

Citations

0