Oxygen density dominated gas sensing mechanism originated from CO adsorption on the hexagonal WO3 (001) surface

Tian, Feng; Gong, Cong; Wu, Rong; Liu, Zhenze

doi:10.1016/j.mtchem.2018.04.004

Cited by 11 publications

(3 citation statements)

References 26 publications

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“…The gas–solid interactions between the NO 2 gas and the MoS 2 monolayer are complicated, and are very different from that of the metal oxide that we are familiar with. ,,, Based on the Bermudez statistical table, the adsorption energy data of NO 2 were counted for the perfect monolayer of MoS 2 with a 2H crystal phase of a 4 × 4 supercell and calculated using similar methods in order to better understand and notarize the gas–solid interactions between NO 2 /MoS 2 monolayers. The calculation results for different crystal phases, different supercells (such as 3 × 3), and different calculation benchmarks (such as LDA) were removed.…”

Section: Resultsmentioning

confidence: 99%

New Insights into Gas–Solid Interactions of NO₂/MoS₂ Monolayers: a Comparative Study with MoSe₂ and MoTe₂ Monolayers

Sun,

Dong,

Tian

et al. 2024

Langmuir

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Understanding the microscopic electronic structure determines the macroscopic properties of the materials. Sufficient sampling has the same foundational importance in understanding the interactions. The NO 2 /MoS 2 interaction is well known, but there are still many inconsistencies in the basic data, and the source of the NO 2 direct dissociation activity has not been revealed. Based on a large-scale sampling density functional theory (DFT) study, the optimal adsorption of the NO 2 /MoS 2 monolayer system is determined. The impurity state on the top of the valence band of the S-vacancy monolayer (MoS 2 −V S ) was determined by cross-analysis of the band structure and density of states, which has been neglected for a long time. This provides a reasonable explanation for the direct dissociation of NO 2 on the MoX 2 monolayers. Further atomic structure analysis reveals that the impurity state originates from the not-fully occupied valence orbitals. This also corroborates the fact that the Mo material has dissociation activity, while the W material does not. There is no impurity state on the top of the valence band of the X-vacancy WS 2 and WSe 2 monolayers. Interestingly, NO 2 dissociation did not occur in the MoTe 2 −V Te monolayer. This may be related to the 6s inert electron pair effect of the Te atom. The double-oriented adsorption behavior of NO 2 is also revealed. In contrast to the MoSe 2 and MoTe 2 monolayers, NO2-oriented adsorption on the MoS 2 perfect monolayer deviates obviously, which is speculated to be related to space limitation and larger electronegativity of the S atom. The oriented adsorption ability of the MoX 2 monolayers followed the order MoTe 2 (64.4%) > MoSe 2 (44.8%) > MoS 2 (42.7%), according to the directed proportion. Renewed insights into the adsorption basic data and the understanding of the electronic structure of NO 2 /MoX 2 (X = S, Se, Te) monolayer systems provide a basic understanding of the gas−surface interactions and various future surface-related advanced applications.

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Section: Resultsmentioning

confidence: 99%

New Insights into Gas–Solid Interactions of NO₂/MoS₂ Monolayers: a Comparative Study with MoSe₂ and MoTe₂ Monolayers

Sun,

Dong,

Tian

et al. 2024

Langmuir

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“…However, the expression of oxygen vacancy on metal oxide semiconductor surfaces is not in agreement ( Gillet et al, 2003 ). Until 2018, Tian et al (2018) established a theory based on surface oxygen density ( do ) and unitedly expressed the oxygen vacancies on the WO 3 surface ( Table 4 ). The O-terminated and WO-terminated h-WO 3 (001) surfaces with and without oxygen vacancy are denoted as O- for O-terminated, Vac O- for defective O-terminated, WO- for WO-terminated, and Vac WO- for defective WO-terminated, respectively.…”

Section: Influencing Factors Of 2d H-wo 3 On Gas Sensing Performancementioning

confidence: 99%

Research Progress of Gas Sensing Performance of 2D Hexagonal WO3

Zhou

Ding

et al. 2021

Front. Chem.

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Metal oxide semiconductor gas sensing materials have attracted great research interest in the gas sensor field due to their outstanding physical and chemical properties, low cost, and easy preparation. Among them, two-dimensional hexagonal tungsten trioxide (2D h-WO3) is especially interesting because of its high sensitivity and selectivity to some gases. We firstly introduce the characteristics of 2D h-WO3 gas sensing materials and discuss the effects of microstructure, oxygen vacancy, and doping modification on the gas sensing properties of 2D h-WO3 mainly. Finally, we explore the application of 2D h-WO3 gas sensing materials and propose some research directions.

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“…As a notice to the reader, noble metal loaded WO 3 sensors are not the focus of the present review, despite the fact that several interesting results can be found in the literature [ 25 ]. Analogously, sensing [ 26 , 27 ] based on hexagonal [ 28 , 29 , 30 ] WO 3 is a very timely topic but will not be covered in the present work. The reason is that such topics are, relatively speaking, in their infancy compared to pure WO 3 in “conventional” phases.…”

Section: Introductionmentioning

confidence: 99%

Mechanistic Insights into WO3 Sensing and Related Perspectives

Epifani

2022

Sensors

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Tungsten trioxide (WO3) is taking on an increasing level of importance as an active material for chemoresistive sensors. However, many different issues have to be considered when trying to understand the sensing properties of WO3 in order to rationally design sensing devices. In this review, several key points are critically summarized. After a quick review of the sensing results, showing the most timely trends, the complex system of crystallographic WO3 phase transitions is considered, with reference to the phases possibly involved in gas sensing. Appropriate attention is given to related investigations of first principles, since they have been shown to be a solid support for understanding the physical properties of crucially important systems. Then, the surface properties of WO3 are considered from both an experimental and first principles point of view, with reference to the paramount importance of oxygen vacancies. Finally, the few investigations of the sensing mechanisms of WO3 are discussed, showing a promising convergence between the proposed hypotheses and several experimental and theoretical studies presented in the previous sections.

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Oxygen density dominated gas sensing mechanism originated from CO adsorption on the hexagonal WO3 (001) surface

Cited by 11 publications

References 26 publications

New Insights into Gas–Solid Interactions of NO₂/MoS₂ Monolayers: a Comparative Study with MoSe₂ and MoTe₂ Monolayers

New Insights into Gas–Solid Interactions of NO₂/MoS₂ Monolayers: a Comparative Study with MoSe₂ and MoTe₂ Monolayers

Research Progress of Gas Sensing Performance of 2D Hexagonal WO3

Mechanistic Insights into WO3 Sensing and Related Perspectives

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Oxygen density dominated gas sensing mechanism originated from CO adsorption on the hexagonal WO3 (001) surface

Cited by 11 publications

References 26 publications

New Insights into Gas–Solid Interactions of NO2/MoS2 Monolayers: a Comparative Study with MoSe2 and MoTe2 Monolayers

New Insights into Gas–Solid Interactions of NO2/MoS2 Monolayers: a Comparative Study with MoSe2 and MoTe2 Monolayers

Research Progress of Gas Sensing Performance of 2D Hexagonal WO3

Mechanistic Insights into WO3 Sensing and Related Perspectives

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New Insights into Gas–Solid Interactions of NO₂/MoS₂ Monolayers: a Comparative Study with MoSe₂ and MoTe₂ Monolayers

New Insights into Gas–Solid Interactions of NO₂/MoS₂ Monolayers: a Comparative Study with MoSe₂ and MoTe₂ Monolayers