Based on the first principle calculation, Pd-doped MoS₂ (Pd–MoS₂) monolayer has been proposed to adsorb the main decomposition products of SF₆: SOF₂ and SO₂F₂. Pd–MoS₂ monolayer, SF₆ adsorbed Pd–MoS₂ monolayer, SOF₂ and SO₂F₂ adsorbed Pd–MoS₂ monolayer are built and optimized to obtain the most stable structures. In order to meet to the actual situation, both of single and double gas molecules adsorption were considered in this study. The adsorption energy, charge transfer amount, total density of states (TDOS), projected density of states (PDOS), and the molecular orbits were calculated to analyze the adsorption mechanism of Pd–MoS₂ monolayer to SOF₂ and SO₂F₂. The results show that Pd–MoS₂ monolayer can only adsorb a single molecule at one Pd doping site. Both of SOF₂ and SOF₂ adsorptions belong to chemisorption due to the strong chemical activity of the doped Pd atom. The simulation results show that Pd–MoS₂ adsorbent could be a potential material for SOF₂ and SO₂F₂ removing. This study lays a key foundation to design Pd–MoS₂ monolayer adsorbent using in SF₆-insulated equipment.

基于第一原理计算，提出了掺Pd的MoS ₂（Pd–MoS ₂）单层吸附SF ₆的主要分解产物：SOF ₂和SO ₂ F ₂。Pd–MoS ₂单层，SF ₆吸附的Pd–MoS ₂单层，SOF ₂和SO ₂ F ₂吸附的Pd–MoS ₂建立并优化单层以获得最稳定的结构。为了适应实际情况，本研究考虑了单气体分子和双气体分子的吸附。计算了吸附能，电荷转移量，总态密度（TDOS），预计态密度（PDOS）和分子轨道，以分析Pd-MoS ₂单层对SOF ₂和SO ₂ F ₂的吸附机理。结果表明，Pd–MoS ₂单层只能在一个Pd掺杂位点吸附单个分子。SOF ₂和SOF _2都由于掺杂的Pd原子具有很强的化学活性，因此吸附属于化学吸附。模拟结果表明，Pd–MoS ₂吸附剂可能是去除SOF ₂和SO ₂ F ₂的潜在材料。该研究为在SF ₆绝缘设备中设计Pd-MoS ₂单层吸附剂奠定了关键基础。