基于密度泛函理论的油中溶解气体吸附分析

变压器油中溶解气体分析是监测变压器设备状态的重要手段。CO、CH 4和C 2 H 2是变压器油中溶解的代表性气体成分,基于密度泛函理论,首先确定过渡金属原子Pt在典型的层状过渡金属硫族化合物WSe 2表面的最佳吸附位置,获得3种气体在Pt-WSe 2表面的吸附行为,分析了气体吸附、电荷转移、吸附能、电子态密度、电荷密度形变和前沿轨道结构。作为一个电子受体,Pt-WSe 2从3种气体分子中吸引电子,CO和C 2 H 2分子的吸附类型为化学吸附,吸附效果较强,CH 4吸附是物理吸附,吸附效果较弱。气体分子的吸附导致Pt-WSe 2带隙增大,即电阻率增大。文中探索了将Pt掺杂的WSe 2改性材料应用于检测典型变压器油中溶解气体的潜力,提供了气敏吸附的理论依据。

Dissolved gas in transformer oil absorption analysis based on density functional theory

Dissolved gas analysis (DGA) in transformer oil is an important way to monitor the state of transformer equipment. CO, CH4 and C2H2 are the representative dissolved gases in transformer oil. Based on the density functional theory, the op-timal adsorption site of the transition metal atom Pt on the surface of WSe2, one of the typical layered transition metal disulfides (LTMDs), is determined in the beginning. The adsorption behavior of these three gases on the surface of Pt-WSe2 is attained. The optimal structure of gas adsorption, charge transfer, adsorption energy, electronic density of states (DOS), deformation charge density (DCD), and frontier orbital are analyzed. As an electron acceptor, Pt-WSe2 attracts electrons from all three gas molecules. The adsorption type of CO and C2H2 molecules is chemisorption, which means that the adsorption effect is strong. CH4 adsorption is physical adsorption, the adsorption effect is weak. The ad-sorption of all the three gas molecules leads to an increase in the band gap of the Pt-WSe2, resulting in the increase in the resistivity. This paper explores the potential of applying Pt doped WSe2 modified material to the detection of typical dissolved gas in transformer oil and provides a theoretical basis.