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

Abstract

The partial discharge in SF₆-insulated equipment produces characteristic decomposition products: SO₂ and H₂S. The characteristic decomposition products vastly speed up the process of discharge faults. Based on density functional theory (DFT) calculation, single layer Pd-doped MoS₂ (Pd-MoS₂) is adopted as the adsorbent to adsorb SO₂ and H₂S to ensure the operational stability of SF₆-insulated equipment. The adsorption energy, charge transfer and structure parameters of SF₆, H₂S, and SO₂ adsorption on the Pd-MoS₂ 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-MoS₂ adsorbent possesses high catalytic activity and excellent adsorption performance to H₂S and SO₂ 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Pd-MoS₂
• H₂S
• SO₂
• adsorption properties
• DFT calculations

ORCID

Yingang Gui http://orcid.org/0000-0003-1424-7082

Additional information

Funding

This research is funded by the Chongqing Research Program of Basic Research and Frontier Technology: [grant number cstc2018jcyjAX0068]; Science and Technology Project of Guiyang Bureau of CSG EHV Power Transmission Company: [grant number STPGB].