Adsorption properties of CS2 and COF2 on the SF6 adsorbent surfaces: A DFT study

Bai, Yichun; Gang, Wei; Cao, Zhengqin; Hu, Min; Yi, Qilin; Yao, Qiang

doi:10.1016/j.apsusc.2021.151933

Cited by 12 publications

(4 citation statements)

References 29 publications

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“…In this section, CH 3 S 2 CH 3 , S 2 , and H 2 S were selected to react with Mo(CO) 3 , respectively. To investigate the minimum energy pathway for the sulfuration reaction, LST/QST (Linear Synchronous Transit/Quadratic Synchronous Transit) in Dmol3 code is used, which have been well verification to identify transition state structure [60–62] . Depended on optimizing and comparing the searched transition states by means of the LST/QST method, paths of growing the initial layer of MoS 2 would be described in the following.…”

Section: Resultsmentioning

confidence: 99%

“…[44] In addition, to ensure the accuracy of the total energy calculation, a real space cut off of 4.2 Å were used. [45] In order to accelerate the periodic metal oxide SCF convergence, smearing was checked option and set to 0.005 Ha, [46] and the Brillouin k-point grid space was set to 1 × 1 × 1. [47] Furthermore, the dispersion force was treated using the DFT-D method by Grimme, [48] and frequency calculations were performed to ensure that the structure was a true local minimum.…”

Section: Computation Methodsmentioning

confidence: 99%

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The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Yang

Wang

et al. 2023

ChemistrySelect

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Transition metal dichalcogenides (TMDC s ) films are potential two-dimensional materials for next-generation optoelectronic and electronic devices. Chemical Vapor Deposition, Atomic Layer Deposition, and Metal-Organic Chemical Vapor Deposition are usually used for the synthesis of the MoS 2 films by taking Mo(CO) 6 as precursors. However, the mechanism of adsorption and reaction of Mo(CO) 6 on the substrate at the molecular level are hardly to know only by the experiments. In this study, the detailed reactions of Mo(CO) 6 on α-Al 2 O 3 (0001) are investigated by density functional theory to demonstrate the growth mechanism of MoS 2. It is found that, Mo(CO) 6 could form a stable chemical bond with the Al-1 site on the surface, which has large adsorption energy and charge transfer. The decomposition of Mo(CO) 6 into Mo(CO) 3 exists in a clear order, with the top carbonyl composing firstly, follow by the two parallel carbonyls. In order to determine the stable model of Mo(CO) 3 , adsorption energy and DOS are analyzed. The E ad is À 5.65 eV and the 4d5 s orbitals of Mo atom overlap with the 2 s2p orbitals of O atom, indicating the new chemical bond is forming in 3O-Al-2 model. Finally, the LST/QST (Linear Synchronous Transit/Quadratic Synchronous Transit) method is used to search for transition states of Mo(CO) 3 sulfuration reactions with CH 3 S 2 CH 3 , H 2 S, and S 2 respectively. This paper provides a theoretical basis for the experimental preparation of MoS 2 and provides research ideas for the general synthesis of TMDCs.

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Section: Resultsmentioning

confidence: 99%

Section: Computation Methodsmentioning

confidence: 99%

The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Yang

Wang

et al. 2023

ChemistrySelect

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“…However, few researchers studied the adsorption mechanism between SF 6 adsorbent and typical gases in GIS. At present, only Bai et al 31 studied the adsorption properties of two typical SF 6 decomposition gases on SF 6 adsorbent.…”

Section: ■ Introductionmentioning

confidence: 99%

Adsorption of HF and H₂S on α-Al₂O₃ (0001) Surfaces: A DFT Study

Luo

Gang

et al. 2023

Langmuir

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Ex-service SF 6 adsorbents in SF 6 gas-insulated electric equipment contain many toxic substances. Inside, HF and H 2 S are two typical toxic gases. Based on the first principle, the interaction process between HF/H 2 S and α-Al 2 O 3 (0001) surfaces was calculated using the density functional theory (DFT). The results showed that the adsorption of HF on α-Al 2 O 3 ( 0001) is stronger than that of H 2 S. Under the five adsorption sites, the adsorption effect of HF−H and HF−F was similar. At O-2 site, the adsorption energy of H 2 S−H adsorption configuration is significantly higher than that of the other four sites. The density of states (DOS) indicated that new peaks appeared after adsorption. The DOS and partial density of states (PDOS) indicated that the adsorption of HF and H 2 S occurs via chemical adsorption. The DOS and PDOS shifted to the right when the S atom was approaching, proving that the system shifts to instability. Compared with the energy gap of α-Al 2 O 3 (0001), HF and H 2 S adsorption systems decreased significantly. The energy gap of the HF adsorption system was 1.173 eV larger than that of the H 2 S system and the geometry was relatively stable, which is consistent with the DOS and PDOS adsorption calculation results. Thus, the adsorption of HF and H 2 S on α-Al 2 O 3 (0001) surfaces was clearly different. The findings of this study may provide theoretical guidance for the adsorption of other gases or developing a new adsorbent.

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“…SF 6 /N 2 gas mixture has excellent insulation property and great application potential as one of the alternative gases of SF 6 , which can effectively reduce the use and emission of SF 6 and mitigate the greenhouse effect of SF 6 [1][2][3]. The power industry has used SF 6 /N 2 gas mixtures as insulation media to relieve the environmental stresses caused by SF 6 .…”

Section: Introductionmentioning

confidence: 99%

Density functional theory studies of Ti₃C₂T_x MXene nanosheets decorated with Au for sensing SF₆/N₂ nitrogen-containing decomposition gases

Zeng,

Qiu,

Feng

et al. 2023

Nanotechnology

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SF6/N2 mixture is an alternative gas of SF6, which is already used in electrical equipment. When a malfunction occurs , SF6/N2 will decompose and further react with trace water and oxygen to produce nitrogen-containing gases such as NO, NO2, N2O and NF3. It is necessary to monitor these gases to ensure the safe operation of the equipment. This paper is based on density functional theory (DFT), the nanomaterial Ti3C2T x doped with Au atom was selected as sensing material. The result shows that Au/Ti3C2T x has larger adsorption energy when NO and NO2 adsorbed on the surface, the stable structures were conformed more easily with NO and NO2 compared with N2O and NF3. The density of states analysis and the frontier molecule orbital analysis reveal more change of the system before and after NO and NO2 adsorption, suggesting the material showed good sensitivity performance to NO and NO2. Thus, Au/Ti3C2T x is considered to have the potential for sensing NO and NO2.

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Adsorption properties of CS2 and COF2 on the SF6 adsorbent surfaces: A DFT study

Cited by 12 publications

References 29 publications

The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Adsorption of HF and H₂S on α-Al₂O₃ (0001) Surfaces: A DFT Study

Density functional theory studies of Ti₃C₂T_x MXene nanosheets decorated with Au for sensing SF₆/N₂ nitrogen-containing decomposition gases

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Adsorption properties of CS2 and COF2 on the SF6 adsorbent surfaces: A DFT study

Cited by 12 publications

References 29 publications

The Mechanism of Growing MoS2 via Sulfuration of Molybdenum Hexacarbonyl: First principles study

The Mechanism of Growing MoS2 via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Adsorption of HF and H2S on α-Al2O3 (0001) Surfaces: A DFT Study

Density functional theory studies of Ti3C2T x MXene nanosheets decorated with Au for sensing SF6/N2 nitrogen-containing decomposition gases

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Product

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The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

The Mechanism of Growing MoS₂ via Sulfuration of Molybdenum Hexacarbonyl: First principles study

Adsorption of HF and H₂S on α-Al₂O₃ (0001) Surfaces: A DFT Study

Density functional theory studies of Ti₃C₂T_x MXene nanosheets decorated with Au for sensing SF₆/N₂ nitrogen-containing decomposition gases