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Article
Nanoscience & Nanotechnology
Tianyan Jiang et al.
Summary: In this paper, the DFT method is used to analyze the sensing and adsorption performance of intrinsic MoTe2 and Pt doped MoTe2 to characteristic dissolved gases. Pt-MoTe2 demonstrates excellent adsorption property and higher gas-sensing and response to C2H2 and C2H4 compared to CO and H2. This paper provides theoretical guidance for the potential application of a novel and high-performance gas sensor for online-monitoring dissolved gases in transformers.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Chemistry, Physical
Ruochen Peng et al.
Summary: Using gas sensitive materials to monitor the dissolved gas in transformer oil online can effectively evaluate the working state of oil immersed transformer. In this study, density functional theory (DFT) was adopted to analyze the adsorption and sensing behavior of four representative dissolved gases in insulating oil (H2, CO, C2H2, C2H4) by Ru3-SnS2. The outcomes indicate that the Ru3-SnS2 has strong adsorption effect for CO, C2H2 and C2H4, but weak adsorption effect for H2. This study provides theoretical direction for exploring the application prospect of Ru3SnS2 in the operation condition evaluation of oil immersed transformer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Yujie Liu et al.
Summary: In this study, metal oxides (CuO, Ag2O, In2O3) modified MoTe2 were investigated for their adsorption and detection properties for three typical industrial toxic gases (NH3, C2H2, NO). The study analyzed the reaction mechanism using first-principles density functional theory (DFT) and explored the practical application potential. The results showed that CuO and Ag2O modified MoTe2 significantly enhanced the adsorption performance, making them suitable for NH3, C2H2, and NO detection.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Zhaoyin Shi et al.
Summary: Density functional theory (DFT) calculation was used to investigate the adsorption and sensing performances of transition metal atom (TMA) doped MoTe2 monolayer for SO2 and NH3 gases. The conductivity of TMA-doped MoTe2 monolayer film (Ni, Pt, Pd) was significantly improved. The study provides a reliable theoretical basis for sensors based on MoTe2 and guidance for further research on TMA-doped MoTe2 monolayer for gas detection.
Article
Engineering, Electrical & Electronic
Yingang Gui et al.
Summary: Using Ni cluster modified TiO2 (1 0 1) as a gas-sensing material greatly improves the conductivity and gas sensitivity to the characteristic decomposition products of SF6, which lays a theoretical foundation for identifying the type and concentration of SF6 characteristic decomposition products and further judging the type of defects in gas-insulated switchgear (GIS).
Article
Chemistry, Multidisciplinary
Hieu Minh Ngo et al.
Summary: To enhance the CO2 uptake capacity, researchers introduced metal atoms into the polytriazine network and investigated the CO2 adsorption mechanism of NPT. By optimizing the framework geometry and studying the various interaction sites, they found that the CO2 adsorption capacity of NPT can be greatly enhanced by doping transition-metal atoms.
Article
Chemistry, Multidisciplinary
Qingfang Zhang et al.
Summary: The study introduces metal oxide-modified graphene sensor as an effective method for detecting SF6 decomposition products, improving the adsorption activity of graphene surface and estimating the operating state of GIS effectively.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2022)
Article
Nanoscience & Nanotechnology
Ying Chen et al.
Summary: The study suggests that Pd-doped GaNNTs exhibit higher reactivity and sensitivity to C2H2 and H2 compared to pristine GaNNTs, with the gas-sensing responsiveness improving as the number of doped Pd atoms increases. Both types of nanotubes show a higher response to C2H2 than to H2, providing a theoretical basis for the development of high-performance gas sensors for monitoring dissolved gases in transformer oil.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Materials Science, Multidisciplinary
Xiaoyan Hu et al.
Summary: This study conducted a density functional theory investigation on the adsorption of CO, C2H2, and CH4 gases on transition metal oxides (NiO, SnO2, In2O3) modified graphene monolayer. The potential applications of the NiO/SnO2/In2O(3) modified graphene monolayer in adsorbents and gas-sensitive materials are discussed, considering the modified model, band structure, synergistic effect, adsorption energy, adsorption distance, adsorption structure, electron transfer, and density of state.
DIAMOND AND RELATED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Yingang Gui et al.
Summary: This study systematically investigated the adsorption behavior of CuO-GeSe, NiO-GeSe, and Ag2O-GeSe towards CO, CH4, C2H2, and C2H4 in transformer oil using DFT. The results provide insights into the interaction between modified monolayers and gases, and offer a theoretical basis for the application of gas sensors in DGA.
JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Aijuan Zhang et al.
Summary: Using metal-modified MoTe2 monolayer as gas-sensing material is an effective method to detect electric discharge in SF6-insulated equipment, with good adsorption and gas-sensing properties.
Article
Chemistry, Physical
Zhicheng Liu et al.
Summary: In this study, density functional theory calculations were used to investigate the adsorption of toxic gases (NH3, NO2, and SO2) on Aun (n = 1-3) doped MoTe2 monolayer. The results showed that the conductivity of MoTe2 monolayer was improved after doping Au atoms. The adsorption capacity of Aun-MoTe2 for these gases was significantly improved compared to pristine MoTe2. These findings provide a theoretical basis for the preparation of gas sensors based on Aun-MoTe2 for industrial toxic gases detection.
SURFACES AND INTERFACES
(2022)
Article
Materials Science, Multidisciplinary
Yingang Gui et al.
Summary: In this study, the SnS2 monolayer was modified using the most stable modified Ag, Au, and Co atoms based on density functional theory. The adsorption mechanism and gas sensitivity of NH3, Cl2, and C2H2 gas were analyzed. The results showed that the adsorption of these gas molecules was exothermic and spontaneous, and they chemically adsorbed NH3, Cl2, and C2H2 gases in the same manner.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Rong Zhou et al.
Summary: In this study, a novel sensing material Pt-MoTe2 monolayer is proposed for detecting air decomposition components in air-insulated switchgear. The calculations show that Pt-MoTe2 monolayer exhibits chemisorption with NO2 and O3 molecules, and has the potential to be developed as gas sensors.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Aijuan Zhang et al.
Summary: Based on density functional theory, SnS2 modified with B and N atoms was studied for the adsorption mechanism and gas sensitivity for NH3, Cl-2 and C2H2 gases. The results showed that the modified SnS2 materials have different adsorption capacities for these gases, which can be used for greenhouse gas detection of gas sensors.
Article
Chemistry, Multidisciplinary
Wei Gong et al.
Summary: This study analyzed the gas sensitivity of Ag2O/CuO-modified SnS2 based on density functional theory, finding that NH3, Cl-2, and C2H2 gases were chemisorbed on the modified SnS2 surfaces, with Ag2O-SnS2 suitable as an NH3 gas sensor and CuO-SnS2 more suitable as a C2H2 gas sensor.
Article
Chemistry, Physical
Miaolin Wang et al.
Summary: Through computational study, it was found that the dopants of transition metal atoms can significantly enhance the adsorption effect of MoTe2 monolayer on CO gas, and the adsorption process is chemical adsorption. The results of this study provide a reliable theoretical foundation for understanding the gas adsorption mechanism of MoTe2 material and the detection of toxic and harmful gases by MoTe2 sensor.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Jianxing Chen et al.
Summary: In this study, Pt3-cluster-doped SnS2 was proposed as an adsorption and sensing material for typical SF6 decomposed gases. The possible application of Pt3-SnS2 as a gas sensor or adsorbent was discussed through the analysis of density of states, adsorption energy, charge transfer, and frontier molecular orbital.
APPLIED SURFACE SCIENCE
(2022)
Article
Nanoscience & Nanotechnology
Yingang Gui et al.
Summary: Based on first principles calculations, Ag2O- and CuO-modified MoSe2 nano sheets were found to have good adsorption performance for C6H6 and HCHO, with Ag2O-MoSe2 nano sheets exhibiting higher adsorption stability.
ACS APPLIED NANO MATERIALS
(2022)
Article
Chemistry, Physical
Sheng-Yuan Xia et al.
Summary: The study investigated the applicability of Rh-doped h-BN monolayer for detecting SF6 decomposed gases using DFT calculations, showing superior adsorption and sensitivity properties compared to other materials. The analysis of DOS and band structure further illustrated the sensing mechanism and proved the potential of Rh-BN monolayer as a novel sensor for SF6 decomposed gases in electrical equipment insulation.
APPLIED SURFACE SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Yujie Liu et al.
Summary: The study demonstrates that the electrical conductivity of the g-C3N4 system is significantly improved after ZnO doping, providing an effective method for detecting SF6 decomposition products. The adsorption capacity and band gap of different gas molecules on the ZnO-g-C3N4 monolayer have been significantly altered.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Multidisciplinary
Xue Yao et al.
Summary: The study discovered that Mo-S2 and W-S2 possess a special bowl structure and active site variation in coordination environment, making them highly selective and active for CO methanation, with potential for future commercial applications.
Article
Materials Science, Multidisciplinary
Ying Chen et al.
Summary: In the study of the gas-sensing properties of metal oxides (CuO, NiO) doped SnS2 monolayer to typical oil dissolved gases, NiO-SnS2 showed better adsorption capacity for C2H4, making it a potential candidate sensor for C2H4.
RESULTS IN PHYSICS
(2021)
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Chemistry, Physical
Xiaohui Lu et al.
APPLIED SURFACE SCIENCE
(2020)
Article
Environmental Sciences
Shida Sun et al.
ENVIRONMENT INTERNATIONAL
(2020)
Article
Nanoscience & Nanotechnology
Xue Yao et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2020)
Article
Nanoscience & Nanotechnology
Xue Yao et al.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2019)
Article
Chemistry, Physical
Xue Yao et al.
JOURNAL OF MATERIALS CHEMISTRY A
(2019)
Article
Spectroscopy
J. W. Akitt
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2018)
Editorial Material
Environmental Sciences
Douglas A. Burns et al.
ATMOSPHERIC ENVIRONMENT
(2016)
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Environmental Sciences
Marilena Kampa et al.
ENVIRONMENTAL POLLUTION
(2008)
