Pt掺杂MoSe_(2)吸附CF_(3)I分解组分的第一性原理研究  

First principles study on adsorption of CF_(3)I decomposition components by Pt doped MoSe_(2)

作　　者：王成江[1] 武俊红 项思雅 王海涛 王凌威 万思宇 WANG Cheng-Jiang;WU Jun-Hong;XIANG Si-Ya;WANG Hai-Tao;WANG Ling-Wei;WAN Si-Yu(College of Electrical Engineering&New Energy,China Three Gorges University,Yichang 443002,China)

机构地区：[1]三峡大学电气与新能源学院,宜昌443002

出　　处：《原子与分子物理学报》2023年第6期19-28,共10页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51577105)。

摘　　要：CF_(3)I作为SF_(6)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C_(2)F_(6)和C_(2)F_(4)等强温室气体,为确保电力设备稳定运行,有必要对CF_(3)I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MoSe_(2)对C_(2)F_(6)和C_(2)F_(4)气体分子的吸附性能.研究结果表明:不同数量Pt掺杂在MoSe_(2)表面均存在稳定的掺杂结构,且相较本征MoSe_(2),Pt掺杂后的MoSe_(2)导电性均得到了有效增强;Pt掺杂MoSe_(2)对CF_(3)I分解组分的吸附效果:Pt_(2)-MoSe_(2)>Pt-MoSe_(2)>Pt_(3)-MoSe_(2)>Pt_(4)-MoSe_(2),且Pt_(2)-MoSe_(2)对C_(2)F_(4)表现出强烈的化学吸附作用,而对C_(2)F_(6)为弱物理吸附;Pt_(2)-MoSe_(2)对CF_(3)I分解组分具有选择吸附性,有望用作CF_(3)I典型分解组分C_(2)F_(4)的吸附去除材料.CF_(3)I,as the most potential new environmental protection insulating gas of SF_(6),will produce C_(2)F_(6),C_(2)F_(4) 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 CF_(3)I.In this paper,based on the first principle calculation method of density functional theory,the adsorption properties of C_(2)F_(6)and C_(2)F_(4) gas molecules by different amounts of Pt doped MoSe_(2) 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 MoSe_(2) doped with different amounts of Pt,and the conductivity of MoSe_(2) doped with Pt is effectively enhanced compared with that of intrinsic MoSe_(2).The adsorption effects of Pt doped MoSe_(2) on the decomposed components of CF_(3)I are:Pt_(2)-MoSe_(2)>Pt-MoSe_(2)>Pt_(3)-MoSe_(2)>Pt_(4)-MoSe_(2).Pt_(2)-MoSe_(2)shows strong chemical adsorption on C_(2)F_(4)and weak physical adsorption on C_(2)F_(6).Pt_(2)-MoSe_(2)has selective adsorption to the decomposition components of CF_(3)I,and hence is expected to be used as the adsorption and removal material of C_(2)F_(4),a typical decomposition component of CF_(3)I.

关 键 词：第一性原理 Pt掺杂MoSe_(2) CF_(3)I分解组分 吸附性能 

分 类 号：TM23[一般工业技术—材料科学与工程]