基于第一性原理计算Ag-HfSe_(2)对SF_(6)/N_(2)分解产物的吸附性能  

Adsorption performance of Ag-HfSe_(2) for SF_(6)/N_(2) decomposition products based on first principles calculation

作　　者：张晓星 骆永超 刘本立 田双双 王家浩 胡峰 ZHANG Xiaoxing;LUO Yongchao;LIU Benli;TIAN Shuangshuang;WANG Jiahao;HU Feng(Hubei Engineering Research Center for Safety Monitoring of New Energy and Power Grid Equipment,Hubei University of Technology,Wuhan 430068,China)

机构地区：[1]湖北工业大学新能源及电网装备安全监测湖北省工程研究中心,湖北武汉430068

出　　处：《武汉大学学报（工学版）》2023年第11期1306-1314,共9页Engineering Journal of Wuhan University

摘　　要：在实际运行中,潜伏性缺陷产生的局部放电是导致SF_(6)/N_(2)气体绝缘金属封闭开关设备绝缘事故的重要原因,局部放电检测是预警设备绝缘故障的重要手段。气体组分分析法是局部放电检测的一种有效方法,而特定金属掺杂的HfSe_(2)因其良好的吸附性能而在气体传感器中得到广泛应用。基于第一性原理,搭建了一种吸附式掺杂过渡性金属原子Ag掺杂在HfSe_(2)晶体表面的结构,计算了局部放电的主要产物N_(2)O、CS_(2)、H_(2)S和NO_(2)在其表面的吸附能、电荷转移量和解吸时间等相关参数,结果表明:Ag-HfSe_(2)对H_(2)S和NO_(2)为化学吸附,对N_(2)O和CS_(2)为物理吸附。Ag-HfSe_(2)对H_(2)S和NO_(2)两种气体的响应灵敏度高,且在常温下对H_(2)S的解吸时间和在348 K温度下对NO_(2)的解吸时间满足气体传感器的要求。可见,Ag-HfSe_(2)具有成为检测H_(2)S、NO_(2)电阻式化学传感器材料的潜力。In actual operation,latent defects can cause insulation accidents in SF_(6)/N_(2) gas-insulated metalenclosed switchgear,and partial discharge(PD)detection is an important means to warn equipment insulation faults early.Gas component analysis method is an effective way to detect PD,and specific metal-doped HfSe_(2) can be widely used in gas sensors due to its good adsorption performance.In this paper,a structure of adsorption doped transition metal atom Ag on the surface of HfSe_(2) crystal is constructed based on first principles.The parameters(adsorption energy,charge transfer and desorption time)of the main products generated by PD including N_(2)O,CS_(2),H_(2)S and NO_(2) on the Ag-HfSe_(2) surfaces are calculated.The results show that Ag-HfSe_(2) is chemisorption for H_(2)S and NO_(2),and physical adsorption for N_(2)O and CS_(2).Additionally,Ag-HfSe_(2) has high response sensitivity to H_(2)S and NO_(2),and the desorption time for H_(2)S at room temperature and NO_(2) at 348 K meets the requirements of gas sensors.It can be seen that Ag-HfSe_(2) has the potential to be a resistive chemical sensor material for the detections of H_(2)S and NO_(2).

关 键 词：第一性原理 Ag-HfSe_(2) 气体传感器 N_(2)O CS_(2) H_(2)S NO_(2) 

分 类 号：TM213[一般工业技术—材料科学与工程]