First-principle study on the structural and electronic properties of H2S and SO2 adsorption on Pd-doped MoS2 monolayer

The partial discharge in SF 6 -insulated equipment produces characteristic decomposition products: SO 2 and H 2 S. The characteristic decomposition products vastly speed up the process of discharge faults. Based on density functional theory (DFT) calculation, single layer Pd-doped MoS 2 (Pd-MoS 2 )...

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Bibliographic Details
Published in:Molecular physics 2020-02, Vol.118 (3)
Main Authors: Gui, Yingang, Cao, Wenhai, Sun, Zhilin, Lv, Gang, Tang, Chao
Format: Article
Language:English
Subjects:
Adsorbents
Adsorption
adsorption properties
Catalytic activity
Charge transfer
Decomposition
Density functional theory
Density of states
DFT calculations
Discharge
First principles
Hydrogen sulfide
Molecular orbitals
Molecular structure
Molybdenum disulfide
Monolayers
Organic chemistry
Pd-MoS
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Summary:The partial discharge in SF 6 -insulated equipment produces characteristic decomposition products: SO 2 and H 2 S. The characteristic decomposition products vastly speed up the process of discharge faults. Based on density functional theory (DFT) calculation, single layer Pd-doped MoS 2 (Pd-MoS 2 ) is adopted as the adsorbent to adsorb SO 2 and H 2 S to ensure the operational stability of SF 6 -insulated equipment. The adsorption energy, charge transfer and structure parameters of SF 6 , H 2 S, and SO 2 adsorption on the Pd-MoS 2 monolayer are analysed to find the most stable adsorption structure. The molecular orbital theory, total density of states and partial density of states are studied to analyse the adsorption mechanism. The results show that Pd-MoS 2 adsorbent possesses high catalytic activity and excellent adsorption performance to H 2 S and SO 2 by strong chemical adsorption. This study is of great significance to ensure the operational stability of SF6-insulated equipment by removing these characteristic decomposition products.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2019.1606462