Development of SiC monolayer for detection of SO3 and NF3 hazardous gases based on DFT calculations DOI
Maher Ali Rusho, Prakash Kanjariya, Asha Rajiv

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 115045 - 115045

Published: Dec. 1, 2024

Language: Английский

Au doped MXene for sulphurous gases sensing: a DFT study DOI
Yanfeng Xiao, Hao Qiu,

Chunhui Zhang

et al.

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

Published: Jan. 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.

Language: Английский

Citations

1
Adsorption and Detection of SF6 Decomposed Toxic Gases (H2S, SO2, SOF2, SO2F2) on Transition Metal (Fe, Ru, Os) Modified WTe2 Monolayer: A DFT Investigation DOI

Wen Zhou,

Zirui Li, Linze Li

et al.

Journal of environmental chemical engineering, Journal Year: 2025, Volume and Issue: unknown, P. 115545 - 115545

Published: Jan. 1, 2025

Language: Английский

Citations

1
Modification of WS 2 by transition metal atoms (V and Cr) for dissolved gas adsorption in transformer oil: a DFT computational study DOI
Zixuan Teng,

Cheng Lv

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

Published: Feb. 23, 2025

Language: Английский

Citations

1
Adsorption and sensing properties of transition metal (Ni, Rh) modified Janus ReSSe monolayers for lithium-ion battery thermal runaway gases: A first principle study DOI
Lang Zhang, Kelin Hu, Jing Zhang

et al.

Chinese Journal of Physics, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

Citations

0
Adsorption and sensing detection of WTe 2 sensors for SF 6 decomposed gases of gas insulated switchgear DOI

Fengjie Ma,

Sheng Xiang

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

Published: Feb. 25, 2025

Language: Английский

Citations

0
Detection toward early-stage thermal runaway gases of Li-ion battery by semiconductor sensor DOI Creative Commons
Zixuan Teng,

Cheng Lv

Frontiers in Chemistry, Journal Year: 2025, Volume and Issue: 13

Published: April 4, 2025

While achieving remarkable commercial success, lithium-ion battery (LIBs) carry substantial safety risks associated with potential thermal runaway during widespread applications. When operated under complex working conditions, particularly in high-temperature and high-pressure environments, the internal galvanic reactions within these batteries may escalate uncontrollably. During early stages of LIBs runaway, amounts characteristic gases such as H 2 , CO, CO are released. Safety assess ent current status can be achieved through detecting indicative gas concentrations, thereby enabling efficient safe utilization LIBs. This study provides a mini review research on semiconductor sensors for two key dimensions. Firstly, mechanisms governing entire process elucidated, explicit analysis generation patterns detectable speciation. Subsequently, categorically examines progress targeting four critical categories: carbon oxides, hydrogen, hydrocarbons, volatile electrolytes. work establishes theoretical framework technical reference researchers related fields to advance sensor development, while also providing actionable recommendations facilitate fabrication high-performance sensing devices.

Language: Английский

Citations

0
Quantum engineering the adsorption behavior and sensitivity of GaNNs toward CO gas by hetero metal CrM-GaNNSs (M= Mn, Fe, Co, Cu and Zn) co-doping: a D-PBE/DNP approach DOI
Ali Shabani, Hossein Roohi

Surface Science, Journal Year: 2025, Volume and Issue: unknown, P. 122758 - 122758

Published: April 1, 2025

Language: Английский

Citations

0
TM-Doped ZnO Monolayers as Indoor Toxic Gas Sensors: A First-Principles Study DOI

ZengMing Qin,

ZeJun Xu,

Xue‐Long Sun

et al.

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106539 - 106539

Published: April 1, 2025

Language: Английский

Citations

0
Development of SiC monolayer for detection of SO3 and NF3 hazardous gases based on DFT calculations DOI
Maher Ali Rusho, Prakash Kanjariya, Asha Rajiv

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: unknown, P. 115045 - 115045

Published: Dec. 1, 2024

Language: Английский

Citations

0