To
ensure the stable operation of gas-insulated equipment, removal
of SF
6
decomposition products of sulfur hexafluoride (SF
6
) is one of the best methods. SO
2
F
2
is
one of the typical decomposition products of SF
6
, while
the Au-modified MoS
2
(Au–MoS
2
) monolayer
is a novel gas adsorbent. Therefore, based on the first-principles
calculation, the adsorption properties of the SO
2
F
2
molecule on the Au–MoS
2
monolayer are calculated.
Furthermore, the adsorption energy, charge transfer, and structure
parameters were analyzed to obtain the most stable adsorption structure.
These results indicate that all of the adsorption processes are exothermic.
To better study the adsorption mechanism between the SO
2
F
2
molecule and the Au–MoS
2
monolayer,
the density of states, the highest occupied molecular orbital, the
lowest unoccupied molecular orbital, and electron density difference
were obtained. At last, we conclude that the interaction between the
SO
2
F
2
molecule and the Au–MoS
2
monolayer was chemisorption. This study provides a theoretical basis
to prepare the Au–MoS
2
monolayer for the removal
of SF
6
decomposition products.