谢醉冰 1李欣 1曾林平 1程程 2宋朝晖 1刘敏1
作者信息
- 1. 国家电网有限公司西北分部,西安 710048
- 2. 国网陕西省电力有限公司,西安 710046
- 折叠
摘要
Abstract
For studying gas-sensitive materials of gas sensor which is suitable for motoring the characteristic gas in the transformer oil,the adsorption mechanism of two-dimension material with a kind of transition metal to the gas characteristic of transformer oil is studied on the basis of density universal function.First,a Mn-doped SnS two-di-mensional material model is set up,and the adsorption model of six characteristic gases(H2,CO,CH4,C2H2,C2H4,C2H6)on the modified two-dimensional material are calculated.It is found by analyzing the adsorption energy and adsorption distance that the adsorption energy of the such three gases as CO,C2H2and C2H4 is larger and the adsorp-tion distance is closer,showing stronger adsorption characteristics.While the adsorption energy of such three gases as H2,CH4,and C2H6 is small,and the adsorption distance is longer,showing typical physical adsorption.Further-more,the chemical mechanism of absorption is analyzed by the both density of state and frontier orbital analysis,finding that the the adsorption of such three kinds of gases as CO,C2H2 and C2H4 significantly changed the electron-ic structure of the system,showing positive overlap population density of states in the occupied orbital energy levels.At the same time,orbital coupling is formed on the frontier orbital,indicating that the adsorption process of these three characteristic gases is chemical interaction.However,the H2,CH4 and C2H6 do not show significant orbital coupling and electronic structure change,and they are mainly physical adsorption dominated by Van Der Waals forces.Finally,the variation in conductivity and desorption time of the Mn-doped SnS two-dimensional material are analyzed through the energy gap and adsorption energy,finding that the material is a kind of gas-sensing material with excellent performance and the possibility of its application in detecting such characteristic gases as CO,C2H2 and C2H4 of the transformer oil.关键词
变压器油/气敏传感器/油中溶解气体分析/密度泛函理论/SnS二维材料Key words
transformer oil/gas sensor/dissolved gas analysis/density functional theory/SnS two-dimensional material
