Theoretical study of SF6 decomposition products adsorption on metal oxide cluster-modified single-layer graphene

Zhang, Qingfang; Gui, Yingang; Qiao, Han; Chen, Xianping; Cao, Lingzhi

doi:10.1016/j.jiec.2021.09.025

Cited by 28 publications

(9 citation statements)

References 37 publications

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“…The K points of the band structure that are calculated using fine, empty bands are set to 12, and the separation is set to 0.015 1/Å. The Monkhorst–Pack k -point grid of 5 × 5 × 1 was used for geometric optimization and DOS analysis. − The calculation parameters of the gas molecular model are the same as those of the above substrate model, but the difference is that the Monkhorst–Pack k -point grid is fine, and no property calculation is carried out, such as the band structure, DOS, and electron density.…”

Section: Computational Details and Methodsmentioning

confidence: 99%

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Long

Yan

Zhu³

2023

ACS Omega

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The interaction mechanism between CO, CO 2 , and NO gas molecules and Pt n -SnS 2 (n = 1−3) and Pt n -MoTe 2 (n = 1− 3) is analyzed based on density functional theory calculations. For Pt 2 -SnS 2 , the structure of Pt 2 -SnS 2 is deformed during CO 2 adsorption. For Pt 3 -SnS 2 , its structure is also significantly deformed when the gas is adsorbed. Pt 2 -SnS 2 is not suitable for the detection and adsorption of CO 2 gas, while Pt 3 -SnS 2 is not suitable for the detection and adsorption of these three gases. According to the density of states and molecular orbital analysis, the conductivity of the adsorption system of Pt-SnS 2 remains almost unchanged after the adsorption of CO, so Pt-SnS 2 is not suitable for the detection of CO gases. The adsorption of gases on intrinsic MoTe 2 is a weakly interacting physical adsorption. Doping with one to three Pt atoms all resulted in different degrees of enhancement of the adsorption capacity of the substrates for these three target gases. However, for Pt 2 -MoTe 2 and Pt 3 -MoTe 2 , the structure of these two materials undergoes significant deformation upon NO adsorption. In addition, the interaction between Pt 3 -MoTe 2 and CO 2 is weak, and the conductivity of this system is almost unaffected by CO 2 adsorption. In addition, all other constructions are suitable for the detection of the corresponding gases. This paper provides a theoretical basis for the development of gas sensors for the detection of automotive and industrial emission gases.

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Section: Computational Details and Methodsmentioning

confidence: 99%

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Long

Yan

Zhu³

2023

ACS Omega

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“…In DFT-D dispersion correction, the impact of the van der Waals force is adjusted using the Grimme approach [ 15 , 27 ]. The electron in the core was dealt with using the DFT semi-core pseudopotential (DSPP) [ 28 ]. For geometric optimization and electronic structure calculations, the K-point sample of the Monkhorst–Pack grid was sampled to 4 × 4 × 1 in the Brillouin region.…”

Section: Computation Detailsmentioning

confidence: 99%

Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

He,

Liu,

Zhang

et al. 2023

Nanomaterials

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In this work, the adsorption and sensing behavior of Ag-doped MoSe2/ZnO heterojunctions for H2, CH4, CO2, NO, CO, and C2H4 have been studied based on density functional theory (DFT). In gas adsorption analysis, the adsorption energy, adsorption distance, transfer charge, total electron density, density of states (DOS), energy band structure, frontier molecular orbital, and work function (WF) of each gas has been calculated. Furthermore, the reusability and stability of the Ag-doped MoSe2/ZnO heterojunctions have also been studied. The results showed that Ag-doped MoSe2/ZnO heterojunctions have great potential to be a candidate of highly selective and responsive gas sensors for NO detection with excellent reusability and stability.

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“…With this result, it is obvious that the presence of

helps the system to obtain a larger adsorption energy, which indicates that the doping of

is successful in improving the gas-sensitive response of the monolayer

to the

decomposition gas. Additionally, the authors gave the conductivity

of the gas adsorption system for better integration with the experiment, which can be expressed by Equation (13) [ 113 ]:

where

is the energy gap, expressed by the following equation:

which is by Qingfang Zhang et al [ 113 ], who interpreted

as an energy gap between the molecular orbitals; the highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) were calculated to assess the electrical conductivity of the adsorption system by using Equation (13).

is the Boltzmann constant, and

is the working temperature.…”

Section: Dft Calculationmentioning

confidence: 99%

TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review

et al. 2022

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Gas sensors play an irreplaceable role in industry and life. Different types of gas sensors, including metal-oxide sensors, are developed for different scenarios. Titanium dioxide is widely used in dyes, photocatalysis, and other fields by virtue of its nontoxic and nonhazardous properties, and excellent performance. Additionally, researchers are continuously exploring applications in other fields, such as gas sensors and batteries. The preparation methods include deposition, magnetron sputtering, and electrostatic spinning. As researchers continue to study sensors with the help of modern computers, microcosm simulations have been implemented, opening up new possibilities for research. The combination of simulation and calculation will help us to better grasp the reaction mechanisms, improve the design of gas sensor materials, and better respond to different gas environments. In this paper, the experimental and computational aspects of are reviewed, and the future research directions are described.

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Theoretical study of SF6 decomposition products adsorption on metal oxide cluster-modified single-layer graphene

Cited by 28 publications

References 37 publications

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review

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Theoretical study of SF6 decomposition products adsorption on metal oxide cluster-modified single-layer graphene

Cited by 28 publications

References 37 publications

Adsorption Properties of Ptn (n = 1–3) Cluster-Doped SnS2 and MoTe2 toward Vehicle Emissions: CO, CO2, and NO

Adsorption Properties of Ptn (n = 1–3) Cluster-Doped SnS2 and MoTe2 toward Vehicle Emissions: CO, CO2, and NO

Ag-Doped MoSe2/ZnO Heterojunctions: A Highly Responsive Gas-Sensitive Material for Selective Detection of NO Based on DFT Study

TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review

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Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO

Adsorption Properties of Pt_n (n = 1–3) Cluster-Doped SnS₂ and MoTe₂ toward Vehicle Emissions: CO, CO₂, and NO