Potential NO2 gas-sensing performance of (Cr, Mo, W)-doped VO-Ti3C2O2-MXenes: a first-principles study DOI
Guichuan Yu, Xin Liu,

JiaHui Su

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(12), P. 125986 - 125986

Published: Nov. 14, 2024

Abstract Typical Ti 3 C 2 O MXenes materials have been widely studied in the field of gas sensors due to their excellent properties optoelectronics. The adsorption four gases (NO , NO, NH H O) on intrinsic with oxygen vacancy (V -Ti ) and (Cr, Mo, W) doped V were by density functional theory (DFT). geometric structure, molecular dynamics, energy, differential charge density, band structure molecules adsorbed analyzed systematically. results show that energy transfer Cr, W are stronger than those . Among them, maximum W-doped for NO is −7.67 eV. Therefore, inclusion metal atoms material can improve selectivity other gases. In addition, a promising detection.

Language: Английский

Noble Metal (Cu, Ag, Au) Modified PdPS Monolayers for Adsorption of SF6 Decomposition Gases (H2S, SO2, SOF2, and SO2F2): A Density Functional Theory Investigation DOI
Haoming Zhang, Jiaming Jiang,

Wen Zhou

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(22), P. 26017 - 26031

Published: Nov. 7, 2024

Sulfur hexafluoride (SF6) is extensively employed in gas-insulated switchgear (GIS) due to its exceptional insulating and arc-extinguishing properties. However, operational failures like arcing or overheating can lead the decomposition of SF6, releasing various gases such as H2S, SO2, SOF2, SO2F2, depending on fault type. The urgent need for efficient real-time sensors detect these highlighted. This study examines adsorption characteristics sensing materials based palladium phosphide (PdPS) composites with noble metals (Cu, Ag, Au) utilizing first-principles density functional theory simulations. analysis includes parameters distance, charge density, binding energy, transfer, molecular frontier orbitals, desorption kinetics. Optimal embedding sites were identified at TP positions PdPS surface, yielding energies −1.529 eV Cu, −0.987 −1.04 Au. Notably, while pristine exhibited unfavorable profiles, Cu-PdPS composite demonstrated significant capabilities −1.359 −1.245 −0.902 −0.806 SO2F2. Desorption kinetics reveal that Cu-modified system offers rapid times, notably 4.24 s SO2F2 room temperature, positioning it an excellent candidate ambient detection. Additionally, configuration shows enhanced versatility across varying temperatures, particularly excelling high-temperature conditions. findings underscore potential PdPS-based developing advanced sensors, paving way integrating low-power, high-sensitivity monitoring systems SF6 gas detection GIS applications, implications future research toward AI-driven models quantitative mixture analysis.

Language: Английский

Citations

5
A DFT study of SF6 decomposition products (H2S, SO2, and CS2) adsorption and detection on Pd-ZnO/SnS2 ternary composites DOI
He Zhang, Zhengguang Zhang, Xian Cheng

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: unknown, P. 105322 - 105322

Published: Oct. 1, 2024

Language: Английский

Citations

4
Janus WSSe, WSTe, and WSeTe Nanosheets as Resistive and Optical Sensors for the Detection of SF6 Decomposition Gases DOI
Li Wang, Weiguang Feng,

Xinglong Yan

et al.

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

Published: March 10, 2025

Language: Английский

Citations

0
Exploration of SF6 decomposition gas sensor by TM-decorated GaN monolayer based on DFT method DOI
Zengming Qin, Xiufu Sun,

ZeJun Xu

et al.

Materials Today Communications, Journal Year: 2025, Volume and Issue: unknown, P. 112066 - 112066

Published: Feb. 1, 2025

Language: Английский

Citations

0
Pd-decorated MoSi2N4 monolayer: Enhanced nitrobenzene sensing through DFT perspective DOI

A T Sathya,

Unnati Jethawa,

Shreya Ghatak Sarkar

et al.

Journal of Molecular Liquids, Journal Year: 2025, Volume and Issue: unknown, P. 127310 - 127310

Published: March 1, 2025

Language: Английский

Citations

0
Adsorption behavior of toxic nitrogen-containing gas molecules on GeC monolayer for the sensitive and reusable gas sensors: first-principles calculations DOI

W Thajitr,

Wutthikrai Busayaporn, Worasak Sukkabot

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 100(1), P. 015942 - 015942

Published: Dec. 10, 2024

Abstract Using the first-principles calculations, gas sensing properties of GeC monolayer are analyzed to explore possibilities in toxic nitrogen-containing molecular sensors detect NH 3 , NO 2 and molecules. The adsorption behavior is computed under different stable configurations. physically adsorbed on with modest energies (E ads = −0.487 eV). chemisorbed E −0.770 eV. either physisorbed or −0.437 eV −0.605 depending molecule dramatically change electronic monolayer, while barely modifies those monolayer. Because electric conductivity, descending order sensitivity > . Finally, quick recovery times found for all molecules which determine worth reusability a material.

Language: Английский

Citations

2
Molecular thermodynamic evaluation of various Cu-doped ZIF-8 ratios for SF6 catalysis DOI
Fuping Zeng, Kexin Zhu,

Langlang Lv

et al.

IEEE Transactions on Dielectrics and Electrical Insulation, Journal Year: 2024, Volume and Issue: 32(1), P. 408 - 415

Published: Nov. 11, 2024

Language: Английский

Citations

0
Potential NO2 gas-sensing performance of (Cr, Mo, W)-doped VO-Ti3C2O2-MXenes: a first-principles study DOI
Guichuan Yu, Xin Liu,

JiaHui Su

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(12), P. 125986 - 125986

Published: Nov. 14, 2024

Abstract Typical Ti 3 C 2 O MXenes materials have been widely studied in the field of gas sensors due to their excellent properties optoelectronics. The adsorption four gases (NO , NO, NH H O) on intrinsic with oxygen vacancy (V -Ti ) and (Cr, Mo, W) doped V were by density functional theory (DFT). geometric structure, molecular dynamics, energy, differential charge density, band structure molecules adsorbed analyzed systematically. results show that energy transfer Cr, W are stronger than those . Among them, maximum W-doped for NO is −7.67 eV. Therefore, inclusion metal atoms material can improve selectivity other gases. In addition, a promising detection.

Language: Английский

Citations

0