Ni掺杂单层PtSe_(2)检测变压器油中溶解气体CH_(4)和C_(2)H_(4)的DFT研究  

Research of DFT Detection of Dissolved Gas CH_(4)and C_(2)H_(4)in Transformer Oil by Ni⁃doped Monolayer PtSe_(2)

作　　者：孙仲明 尤少华 穆利勇 陆纹叨 周宇[3] SUN Zhongming;YOU Shaohua;MU Liyong;LU Wendao;ZHOU Yu(State Grid Corporation UHV Construction Company,Beijing 100052,China;State Grid Hubei Electric Power Co.,Ltd.Xiangyang Power Supply Company,Hubei Xiangyang 441000,China;State Grid Electric Power Research Institute Wuhan Nanrui Co.,Ltd.,Wuhan 430074,China)

机构地区：[1]国网公司特高压建设公司,北京100052 [2]国网湖北省电力有限公司襄阳供电公司,湖北襄阳441000 [3]国网电力科学研究院武汉南瑞有限责任公司,武汉430074

出　　处：《高压电器》2023年第4期141-148,168,共9页High Voltage Apparatus

摘　　要：甲烷(CH_(4))和乙烯(C_(2)H_(4))是变压器故障的重要特征气体,其组分可以有效反应变压器的运行状态。为实现特征气体的快速精准检测,文中提出一种新型材料Ni掺杂单层PtSe_(2)(Ni-PtSe_(2))用于检测变压器油中溶解特征气体CH_(4)和C_(2)H_(4)的检测方法。基于第一性原理密度泛函理论,文中对单层Ni-PtSe_(2)吸附变压器油中溶解特征气体CH_(4)和C_(2)H_(4)进行理论计算,从理论上探讨单层Ni-PtSe_(2)在气体吸附前后的几何结构、单层NiPtSe_(2)电子态密度以及能带结构的变化。计算发现,CH_(4)和C_(2)H_(4)气体吸附体系的吸附能分别为-1.536 eV和-2.502 eV,表明单层Ni-PtSe_(2)对两种特征气体的吸附均为化学吸附,同时也说明单层Ni-PtSe_(2)对C_(2)H_(4)分子具有更强的吸附性能,这在态密度和功函数中也进一步得到了证实。单层Ni-PtSe_(2)作为电阻型传感器,能带结构BS和前线分子轨道分析为其提供了基本传感机制。结果表明,单层Ni-PtSe_(2)是一种检测变压器油中溶解特征气体CH_(4)和C_(2)H_(4)的优越的气体传感器。通过单层Ni-PtSe_2检测CH_(4)和C_(2)H_(4)气体来监测变压器的状态,可以进一步保证电力系统的稳定运行,这一研究可用于实现相关应用,并为变压器安全监测提供传感器支撑。CH_(4)and C_(2)H_(4)are important characteristic gases of transformer faults and their components can effective⁃ly reflect the operational status of the transformer.In order to achieve rapid and accurate detection of the character⁃istic gases,a kind of novel gas sensing material of Ni catalyst decorated PtSe_(2)(Ni⁃PtSe_(2))monolayer is proposed for the detection of dissolved characteristic gas CH_(4)and C_(2)H_(4)in transformer oil.Based on the first⁃principles density functional theory,the adsorption performance of Ni⁃PtSe_(2)monolayer toward the dissolved gas CH_(4)and C_(2)H_(4)in trans⁃former oil is theoretically calculated.Changes in the geometry configurations of Ni⁃PtSe_(2)monolayer and the density of electronic state and band structure of Ni⁃PtSe_(2)monolayer before and after gas adsorption are explored from the point of view of theory.It is found through calculation that the the absorption ability of CH_(4)and C_(2)H_(4)gas adsorption systems is-1.536 eV and-2.502 eV,respectively,showing that the absorption of the monolayer Ni⁃PtSe_(2)to the two characterictis gases is chemical absorption.At the same time,it shows that monolayer monolayer Ni⁃PtSe_(2)to C_(2)H_(4)molecule has stroner absorption ability,which is further verified by the state density and work function.Band structure BS and frontier molecular orbital analysis provide basic sensing mechanism for Ni⁃PtSe_(2)monolayer as a chemical resistance⁃type sensor.The results show that monolayer Ni⁃PtSe_(2)is an excellent gas sensor for detecting the dissolved characteristic gas CH_(4)and C_(2)H_(4)in transformer oil.Monitoring the status of the transformer through monolayer Ni⁃PtSe_(2)upon the detection of CH_(4)and C_(2)H_(4)can further guarantee stable operation of the power system.This research can be used to achieve related applications and provide sensor support for transformer safety monitoring.

关 键 词：单层Ni-PtSe_(2) 第一性原理 变压器油中溶解气体 气体传感器 

分 类 号：TM41[电气工程—电器]