Au Catalyst-Modified MoS₂ Monolayer as a Highly Effective Adsorbent for SO₂F₂ Gas: A DFT Study

Area of Science:

• Materials Science
• Chemical Engineering
• Environmental Science

Background:

• Stable operation of gas-insulated equipment relies on removing sulfur hexafluoride (SF6) decomposition products.
• Sulfuryl fluoride (SO2F2) is a key SF6 decomposition byproduct.
• Novel gas adsorbents are needed for efficient SF6 byproduct removal.

Purpose of the Study:

• To investigate the adsorption properties of SO2F2 on Au-modified MoS2 (Au-MoS2) monolayers.
• To determine the most stable adsorption structure and understand the adsorption mechanism.
• To provide a theoretical foundation for using Au-MoS2 as an adsorbent for SF6 decomposition products.

Main Methods:

• First-principles calculations were employed to simulate the adsorption process.
• Analysis included adsorption energy, charge transfer, and structural parameters.
• Density of states, molecular orbital theory, and electron density difference were used to study the adsorption mechanism.

Main Results:

• Calculations revealed exothermic adsorption processes for SO2F2 on Au-MoS2.
• The most stable adsorption structure was identified.
• Analysis indicated a strong interaction characteristic of chemisorption.

Conclusions:

• Au-MoS2 monolayers exhibit effective chemisorption for SO2F2 molecules.
• The findings support the potential of Au-MoS2 as a practical adsorbent for SF6 decomposition products.
• This research offers a theoretical basis for developing advanced materials for gas insulation maintenance.