Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Zhao, Dongxiang; Fan, Xiaoli; Luo, Zhifen; An, Yurong; Hu, Yan

doi:10.1016/j.physleta.2018.06.046

Cited by 37 publications

(13 citation statements)

References 41 publications

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“…First-principles calculations have been performed in the framework of DFT using Dmol 3 package of materials studio [33], [34]. The unrestricted density functional theory plus dispersion (DFT-D) calculation were performed in this work [35], [36].…”

Section: Methodsmentioning

confidence: 99%

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe₂ Monolayer Based on First Principles Method

et al. 2019

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The composition and content of dissolved gases in transformer oil are closely related to the type of faults in the transformer and the severity of potential hazards. Dissolved gas analysis (DGA) in insulating oil is an important way to monitor the state of transformer equipment. CO, CH 4 , and C 2 H 2 are one of the dissolved gases in the transformer oil. Based on the density functional theory, the optimal adsorption site of the transition metal atom Pt on the surface of WSe 2 , one of the typical layered transition metal disulfides (LTMDs), is determined in the beginning. Attaining the adsorption behavior of these three gases on the surface of Pt-WSe 2 . The optimal structure of gas adsorption, charge transfer, adsorption energy, electronic density of states (DOS), deformation charge density (DCD), and frontier orbital are analyzed. As an electron acceptor, Pt-WSe 2 attracts electrons from all three gas molecules. The adsorption type of CO and C 2 H 2 molecules is chemisorption, whose adsorption effect is strong. The CH 4 adsorption is physical adsorption, whose adsorption effect is weak. The adsorption of all the three gas molecules leads to an increase in the bandgap of the Pt-WSe 2 , that is, the increase in the resistivity.INDEX TERMS Adsorption, transformer oil, Pt-WSe 2 monolayer, DGA, first-principles calculation.

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Section: Methodsmentioning

confidence: 99%

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe₂ Monolayer Based on First Principles Method

et al. 2019

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“…The absence of dangling bonds makes the pristine monolayer MoS 2 surface defects free. However, the defects are highly probable and S vacancies are the most favorable defect due to the less energy required for their formation [ 102 , 288 – 290 ]. There are various experimental reports in which S defects have been controlled by using the argon and electron irradiation.…”

Section: Theoretical Investigations Of No 2 Adsorpmentioning

confidence: 99%

“…The effect of transition metal doping in the absence of the gas molecules has been systematically studied. All the mentioned metals have been doped on the mono-sulfur vacancy site due to the low formation energy of S vacancies in comparison to other vacancies such as Mo vacancy, dia Mo vacancy and antisite vacancies [ 102 , 288 – 290 ]. The equilibrium height (M-Mo) is taken from the metal atom and S atom plane.…”

Section: Theoretical Investigations Of No 2 Adsorpmentioning

confidence: 99%

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide

2021

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Nitrogen dioxide (NO2), a hazardous gas with acidic nature, is continuously being liberated in the atmosphere due to human activity. The NO2 sensors based on traditional materials have limitations of high-temperature requirements, slow recovery, and performance degradation under harsh environmental conditions. These limitations of traditional materials are forcing the scientific community to discover future alternative NO2 sensitive materials. Molybdenum disulfide (MoS2) has emerged as a potential candidate for developing next-generation NO2 gas sensors. MoS2 has a large surface area for NO2 molecules adsorption with controllable morphologies, facile integration with other materials and compatibility with internet of things (IoT) devices. The aim of this review is to provide a detailed overview of the fabrication of MoS2 chemiresistance sensors in terms of devices (resistor and transistor), layer thickness, morphology control, defect tailoring, heterostructure, metal nanoparticle doping, and through light illumination. Moreover, the experimental and theoretical aspects used in designing MoS2-based NO2 sensors are also discussed extensively. Finally, the review concludes the challenges and future perspectives to further enhance the gas-sensing performance of MoS2. Understanding and addressing these issues are expected to yield the development of highly reliable and industry standard chemiresistance NO2 gas sensors for environmental monitoring.

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“…The Cr atom, one of the typical transition metal atoms, is also reported to be selected to modify the graphene-based materials to improve their interactions with the adsorbed gas molecules. [28][29][30] For instance, Zhang et al have researched the strongly chemical adsorption of the formaldehyde molecule on Cr-doped graphene surface. 29 The study of Villagracia and his group also showed that the Cr-doped penta-graphene could interact with the hydrogen gas molecule with the adsorption energy of À0.25 eV, exhibiting higher affinity to hydrogen gas than the pristine penta-graphene.…”

Section: Introductionmentioning

confidence: 99%

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Xiang

Yang

et al. 2019

RSC Adv.

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Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Cited by 37 publications

References 41 publications

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe₂ Monolayer Based on First Principles Method

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe₂ Monolayer Based on First Principles Method

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

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Enhanced gas-sensing performance of graphene by doping transition metal atoms: A first-principles study

Cited by 37 publications

References 41 publications

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe2 Monolayer Based on First Principles Method

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe2 Monolayer Based on First Principles Method

Strategy and Future Prospects to Develop Room-Temperature-Recoverable NO2 Gas Sensor Based on Two-Dimensional Molybdenum Disulfide

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

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Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe₂ Monolayer Based on First Principles Method

Dissolved Gas Analysis in Transformer Oil Using Pt-Doped WSe₂ Monolayer Based on First Principles Method