High-sensitivity gas sensors to monitor dissolved gases in transformer oil are of high value for preventing safety problems in oil-immersed transformers. This paper performs simulations based on density functional theory (DFT). The PdSe₂ for five dissolved gases (H₂, C₂H₂, CH₄, CO and CO₂) in transformer oil is being investigated based on the sensing performance of three different metal-modified PdSe₂ of Ag, Rh, and Sb. By studying the desorption properties of the gas, Rh-PdSe₂ has the best desorption for H₂ at room temperature. It can be used as a candidate material to detect H₂ at room temperature. The adsorption and desorption performance of PdSe₂ for H₂ is good at high temperatures, and it can be used as a candidate material for H₂ detection at high temperatures. The adsorption effect of different systems on C₂H₂ is very obvious, and it can be used as the detection of C₂H₂ dissolved gas in transformer oil. Rh-PdSe₂ is suitable as a sensing material for CH₄, and Ag-PdSe₂ has great sensing potential for CO. This work will provide a theoretical basis as well as preliminary ideas for experimenters.

用于监测变压器油中溶解气体的高灵敏度气体传感器对于防止油浸式变压器的安全问题具有很高的价值。本文基于密度泛函理论 (DFT) 进行模拟。基于Ag、Rh 和 Sb三种不同金属改性PdSe ₂的传感性能，正在研究变压器油中五种溶解气体（H ₂、C ₂ H ₂、CH ₄、CO 和 CO _{2 ）的 PdSe 2} . 通过研究气体的解吸特性，Rh-PdSe ₂在室温下对H _{2的解吸效果最好。}可作为检测H _{2的候选材料}在室温下。PdSe ₂在高温下对H ₂的吸附和解吸性能良好，可作为高温下H _{2检测的候选材料。}不同体系对C ₂ H ₂的吸附效果非常明显，可作为变压器油中C ₂ H _{2溶解气体的检测。}Rh-PdSe ₂适合作为CH ₄的传感材料，Ag-PdSe ₂对CO具有很大的传感潜力。这项工作将为实验者提供理论基础和初步思路。