Zn填补部分Te空位MoTe_(2)对油纸绝缘内H_(2)O分子的第一性原理仿真分析  

First-principle simulation analysis of Zn filling partial Te-vacancy MoTe_(2)on H_(2)O molecules inside oil-paper insulation

作　　者：张灏 白金 马天 周秀 冯垚 岳增显 ZHANG Hao;BAI Jin;MA Tian;ZHOU Xiu;FENG Yao;YUE Zengxian(State Grid Yinchuan Power Supply Company,Yinchuan 750001,China;State Grid Ningxia Electric Power Research Institute,Yinchuan 750001,China;Yantai Baojun Software Technology Co.,Ltd.,Yantai 264000,China)

机构地区：[1]国网宁夏电力有限公司银川供电公司,宁夏回族自治区银川750001 [2]国网宁夏电力有限公司电力科学研究院,宁夏回族自治区银川750001 [3]烟台宝骏软件技术有限公司,山东烟台264000

出　　处：《中国测试》2024年第9期150-156,166,共8页China Measurement & Test

基　　金：国网宁夏电力有限公司科技项目资助(5229YC220007)。

摘　　要：变压器油纸绝缘中的水分子(H_(2)O)极大程度影响着变压器的绝缘老化性能,如何有效检测及吸附油纸绝缘中微量H_(2)O分子的研究引起广泛关注。该文基于第一性原理的仿真分析,研究在Te空位MoTe_(2)表面空位处掺入一个过渡金属锌(Zn)原子(即用一个Zn原子代替一个Te原子)以增强对H_(2)O分子的吸附及传感性能。结果表明,Te空位MoTe_(2)基底和Zn原子之间的结合,能为H_(2)O分子和掺杂基质之间的相互作用提供显著增益。与原始Te空位MoTe_(2)基底相比,表面改性后H_(2)O分子的吸附能由-0.295 eV增加至0.688 eV(约2.37倍),处于0.415~0.829 eV的理想吸附能范围。因此,Zn-V-MoTe_(2)可作为一种新型二维纳米材料实现油纸绝缘中微量H_(2)O分子吸附与检测。Water molecules(H_(2)O)in transformer oil-paper insulation greatly affects the insulation aging performance of transformers,and research on how to effectively detect and adsorb trace amounts of H_(2)O molecules in oil paper insulation has attracted a lot of attention.In this paper,based on the simulation analysis of the First-principles,the doping effects of a transition metal zinc(Zn)atom(replacing a Te atom with a Zn atom)in the Te vacancy MoTe_(2)surface vacancy are investigated to enhance the adsorption and sensing performance of H_(2)O molecules.The results show that the combination between the Te vacancy MoTe_(2)substrate and the Zn atom can provide significant gain for the interaction between the H_(2)O molecule and the modified substrate.Compared with the pristine Te vacancy MoTe_(2)substrate,the adsorption energy of the H_(2)O molecule increases from(−0.295 eV)to 0.688 eV(about 2.37-fold)after surface modification,which is in the ideal adsorption energy range of 0.415-0.829 eV.Therefore,Zn-V-MoTe_(2)can be applied as a novel twodimensional nanomaterial for the adsorption and detection of trace H_(2)O molecules in oil-paper insulation.

关 键 词：ZN 空位掺杂 吸附检测 V-MoTe_(2) 轨道杂化 

分 类 号：TB9[一般工业技术—计量学] TM216[机械工程—测试计量技术及仪器]