Pt掺杂MoSe2吸附CF3I分解组分的第一性原理研究

CF₃I作为SF₆最具潜力的新型环保绝缘气体，在电气设备出现局部放电、过热等缺陷故障时，会产生C₂F₆和C₂F₄等强温室气体，为确保电力设备稳定运行，有必要对CF₃I典型分解组分吸附去除.本文基于密度泛函理论的第一性原理计算方法，通过吸附能、吸附距离、电荷转移和态密度等吸附指标，分别探究了不同数量Pt掺杂MoSe₂对C₂F₆和C₂F₄气体分子的吸附性能.研究结果表明：不同数量Pt掺杂在MoSe₂表面均存在稳定的掺杂结构，且相较本征MoSe₂,Pt掺杂后的MoSe₂导电性均得到了有效增强；Pt掺杂MoSe₂对CF₃I分解组分的吸附效果：Pt₂-MoSe₂>Pt-MoSe<...

First principles study on adsorption of CF3I decomposition components by Pt doped MoSe2

CF3I,as the most potential new environmental protection insulating gas of SF6,will produce C2F6,C2F4 and other strong greenhouse gases in cases of partial discharge,overheating and other defects in electrical equipment.In order to ensure the stable operation of power equipment,it is necessary to adsorb and remove the typical decomposition components of CF3I.In this paper,based on the first principle calculation method of density functional theory, the adsorption properties of C2F6 and C2F4 gas molecules by different amounts of Pt doped MoSe2 were investigated through adsorption indexes such as adsorption energy, adsorption distance, charge transfer and density of states. The results show that there are stable doping structures on the surface of MoSe2 doped with different amounts of Pt, and the conductivity of MoSe2 doped with Pt is effectively enhanced compared with that of intrinsic MoSe2. The adsorption effects of Pt doped MoSe2 on the decomposed components of CF3I are: Pt2-MoSe2>Pt-MoSe2>Pt3-MoSe2>Pt4-MoSe2. Pt2-MoSe2 shows strong chemical adsorption on C2F4 and weak physical adsorption on C2F6. Pt2-MoSe2 has selective adsorption to the decomposition components of CF3I, and hence is expected to be used as the adsorption and removal material of C2F4, a typical decomposition component of CF3I.