Rh掺杂单壁碳纳米管表面NO吸附反应的第一性原理研究  

First-principles Study of NO Adsorption Reaction on the Surface of Rh-doped Single-walled Carbon Nanotubes

作　　者：熊浩 周昶利 曹政钦 魏钢 刘航 邓保家 XIONG Hao;ZHOU Changli;CAO Zhengqin;WEI Gang;LIU Hang;DENG Baojia(School of Electrical Engineering,Chongqing University of Science and Technology,Chongqing 401331,China;Maintenance Branch of Chongqing Electric Power Company,Chongqing 400039,China;Electric Power Research Institute of State Grid Chongqing Electric Power Company,Chongqing 401123,China)

机构地区：[1]重庆科技学院电气工程学院,重庆401331 [2]国网重庆市电力公司检修分公司,重庆400039 [3]国网重庆市电力公司电力科学研究院,重庆401123

出　　处：《重庆科技学院学报（自然科学版）》2021年第5期78-81,共4页Journal of Chongqing University of Science and Technology：Natural Sciences Edition

摘　　要：由于局部放电,SF_(6)/N_(2)混合气体会发生分解。基于密度泛函理论研究SF_(6)/N_(2)混合气体的一种分解产物NO对铑掺杂单壁碳纳米管表面的气敏特性。模拟和分析了NO气体靠近铑掺杂SWCNT(8,0)表面的吸附结构、吸附能量、电荷转移量、态密度等。结果表明,NO在Rh-SWCNT上的吸附过程是放热的。根据DOS分析,NO气体吸附在Rh-SWCNT表面后,NO与Rh-SWCNT的相互作用力变强,共价性增加。分析得出Rh-SWCNT材料可能适合作为检测SF_(6)/N_(2)气体绝缘设备中NO的气体传感器。SF_(6)/N_(2) gas mixture would decompose under partial discharge.The gas sensitivity of NO,a decomposition product of SF_(6)/N_(2) gas mixture,on the surface of Rh-doped SWCNT is investigated based on density functional theory in this paper.The adsorption structure,adsorption energy,charges transfer,and density of states of NO gas near the surface of rhodium doped SWCNT(8,0)are simulated and discussed.Results show that the process of NO adsorbing on Rh-SWCNT is exothermic.The interaction between NO and Rh-SWCNT is strong and the covalence would increase after NO gas molecule adsorbing on Rh-SWCNT material according to DOS analysis.Rh-SWCNT materials are probably suitable as a gas sensor for the detection of NO in the application of SF_(6)/N_(2) gas insulated equipment.

关 键 词：SF_(6)/N_(2)混合气体 铑 单壁碳纳米管 一氧化氮 密度泛函理论 

分 类 号：TM50[电气工程—电器]