DFT insights on the adsorption and sensing performance of TMO-MoSSe for oil dissolved gases DOI
Tianyan Jiang,

Yang He,

Hao Wu

et al.

Materials Today Communications, Journal Year: 2024, Volume and Issue: unknown, P. 110561 - 110561

Published: Sept. 1, 2024

Language: Английский

Investigating the adsorption performance of agricultural greenhouses hazardous gases on Rh doped HfX2 (X=S, Se) monolayers through DFT for potential gas sensor applications DOI
Ting Zhang, Gaohui He, Yingang Gui

et al.

Surfaces and Interfaces, Journal Year: 2024, Volume and Issue: 52, P. 104914 - 104914

Published: Aug. 5, 2024

Language: Английский

Citations

7
Metal Oxide (Ag2O, ZnO)-Doped MoSe2 Monolayer as a Highly Sensitive Gas Sensor for Greenhouse Gases (CO2, CH4, N2O, SF6) Detection DOI
Zhenhao Wang,

Tianhong Xia,

Xiaofang Hu

et al.

ACS Applied Nano Materials, Journal Year: 2024, Volume and Issue: 7(17), P. 20994 - 21004

Published: Sept. 3, 2024

With the increasing severity of greenhouse gas emissions, studying detection and adsorption gases (GHGs) is indispensable. Therefore, aiming at four typical GHGs (CO2, CH4, N2O, SF6), this study uses density functional theory (DFT) to calculate gas-sensitive properties metal oxide (Ag2O, ZnO)-doped MoSe2 (MO-MoSe2) nanomaterials these gases. By analyzing energy, states, band structure, work function, recovery time, we found that ZnO) doping can markedly enhance capacity monolayer on gases, two materials have application prospect as highly sensitive sensors. Both Ag2O-MoSe2 ZnO-MoSe2 chemical CO2 N2O with energies ranging from −0.8 −0.9 eV, strong physical CH4 SF6 between −0.7 eV. The large energy indicates be used adsorbents for In addition, excellent desorption room temperature, such times 3.40, 25.54, etc., making them potential recyclable sensor materials. This research provide theoretical guidance preparation sensors, which conducive emission reduction

Language: Английский

Citations

7
Comparison of the gas sensing performance of two-dimensional materials doped with metal oxides (MoTe2, WTe2) for converter transformer discharge fault gases: A DFT study DOI
Haonan Xie, Ming‐Han Li, Hao Wu

et al.

Sensors and Actuators A Physical, Journal Year: 2024, Volume and Issue: unknown, P. 115926 - 115926

Published: Sept. 1, 2024

Language: Английский

Citations

7
Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO3 clusters: A transition state theory study DOI
Mudar Ahmed Abdulsattar,

Hayder M. Abduljalil,

Hussein Hakim Abed

et al.

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(7)

Published: June 17, 2024

Language: Английский

Citations

6
Adsorption behavior of Rh-VSe2 monolayer upon dissolved gases in transformer oil and the effect of applied electric field DOI
Jie Gao, Fangjie Chen,

Chaowen Xue

et al.

FlatChem, Journal Year: 2024, Volume and Issue: 47, P. 100706 - 100706

Published: June 26, 2024

Language: Английский

Citations

6
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
Dissolved gas analysis in transformer oil using Pd, Pt doped ZnO: A DFT study DOI
Qing An, Juan Li, Jian Peng

et al.

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 142018 - 142018

Published: March 1, 2025

Language: Английский

Citations

0
Ternary Nitride Zn2VN3, Zn2NbN3, and Zn2TaN3 Monolayers: Atomic-Scale Understanding of Structural Integrity against Point Defects and Environmental Molecules DOI
Andrey A. Kistanov

Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 106411 - 106411

Published: April 1, 2025

Language: Английский

Citations

0
Metal clusters (Pt3 and Pd3) modified InSe monolayer: An adsorbent and gas sensor for SF6 decomposition gases (SO2, H2S, SOF2, SO2F2) based on Density Functional theory DOI

Yanchun Yang,

Long Huang, Wen Zeng

et al.

Journal of environmental chemical engineering, Journal Year: 2025, Volume and Issue: unknown, P. 117095 - 117095

Published: May 1, 2025

Language: Английский

Citations

0
Adsorption of LIBs Thermal Runaway Gases on TM-Decorated HfS2 Surface: A DFT Study DOI
Xinchun Li, Pengtao Wang, Kun Xie

et al.

Langmuir, Journal Year: 2024, Volume and Issue: 40(27), P. 14099 - 14109

Published: June 26, 2024

With the wide application of lithium-ion batteries (LIBs) in different fields, safety accidents occur frequently. Therefore, it is necessary to monitor thermal runaway gas for an early warning. In this article, adsorption properties characteristic gases LIBs are studied by density functional theory (DFT). The structure TM (Co/Rh/Ir)-decorated HfS2 (TM@HfS2) established, and its C2H4, CH4, CO studied. energy, charge transfer, band, DOS, difference density, work function, recovery time discussed detail. results show that Ir@HfS2 has strongest performance C2H4 CO, so can be stably adsorbed on surface monolayer. energy CH4 Co@HfS2 stronger than those Rh@HfS2 Ir@HfS2, but still very small. By applying biaxial strain Co@HfS2, we found increases with increase negative strain. This study provides a theoretical basis regulation transition metals.

Language: Английский

Citations

3