环保型绝缘介质C_(5)F_(10)O与Cu(110)晶面的气固相容性研究  

Study on Gas-solid Compatibility Between Eco-friendly Insulation Medium C_(5)F_(10)O and Cu(110)Crystal Surface

作　　者：张然植 林莘[1] 徐建源[1] 王强 张佳[1] ZHANG Ranzhi;LIN Xin;XU Jianyuan;WANG Qiang;ZHANG Jia(School of Electrical Engineering,Shenyang University of Technology,Shenyang 110870,China)

机构地区：[1]沈阳工业大学电气工程学院,沈阳110870

出　　处：《高压电器》2021年第3期77-82,88,共7页High Voltage Apparatus

基　　金：国家自然科学基金项目(51777130)。

摘　　要：为研究环保型绝缘介质C_(5)F_(10)O与绝缘设备内部紫铜材料间气固相容性,文中基于密度泛函理论(DFT)从微观层面对C_(5)F_(10)O与Cu(110)晶面展开分析。首先,采用前线分子轨道理论分析C_(5)F_(10)O分子官能团活性,建立C_(5)F_(10)O在Cu(110)晶面上吸附构型;其次,计算C_(5)F_(10)O在Cu(110)晶面上不同吸附构型产生吸附能及转移电荷;最后,建立SF_(6)在Cu(110)晶面上吸附构型,分析C_(5)F_(10)O与SF_(6)吸附特性差异。研究结果表明:C_(5)F_(10)O分子结构中氧原子活性较高,在Cu(110)晶面上不同吸附位置均可发生化学吸附反应,其中顶位吸附构型产生吸附能与转移电荷相对较大,吸附反应较容易发生;通过对比C_(5)F_(10)O与SF_(6)在Cu(110)晶面上吸附特性,表明C_(5)F_(10)O吸附能力弱于SF_(6),从气固相容性方面验证了C_(5)F_(10)O在绝缘设备中替代SF_(6)的潜力。For studying the gas-solid compatibility between the environment-friendly insulating medium C_(5)F_(10)O andthe red copper material inside the insulating equipment,in this paper,the crystal surface of C_(5)F_(10)O and Cu(110)crystal plane is analyzed from the micro level aspect and based on density functional theory(DFT).Firstly,the activ-ity of C_(5)F_(10)O molecular functional group is analyzed by adopting the frontier molecular orbital theory,and the adsorp-tion configuration of C_(5)F_(10)O on Cu(110)crystal plane is established.Secondly,the adsorption energy and transfercharge generated by different adsorption configurations of C_(5)F_(10)O on Cu(110)crystal surface are calculated.Finally,the adsorption configuration of SF_(6)on Cu(110)crystal surface is established and the difference of adsorption charac-teristics between C_(5)F_(10)O and SF_(6)is analyzed.It is shown by the result that the activity of oxygen atoms in the molecu-lar structure of C_(5)F_(10)O is high,and chemical adsorption reactions could occur at different adsorption positions on thecrystal surface of Cu(110),in which the adsorption energy and transfer charge generated on the top absorption config-uration is relatively bigger and absorption reaction is easily occurred.By comparing the adsorption characteristics ofC_(5)F_(10)O and SF_(6)on Cu(110)crystal plane,it is shown that the adsorption capacity of C_(5)F_(10)O is weaker than that of SF_(6),and the potential of C_(5)F_(10)O to replace SF_(6)in insulating equipment is verified from the aspect of gas-solid compatibility.

关 键 词：C_(5)F_(10)O Cu(110) 气固相容性 密度泛函理论 

分 类 号：TM213[一般工业技术—材料科学与工程]