Mn掺杂SnS二维材料吸附变压器油中特征气体的机理研究  

Research on Adsorption Mechanism of Mn-doped SnS Two-dimensional Materials Towards Dissolved Gases Analysis in Transformer Oil

作　　者：谢醉冰 李欣 曾林平 程程 宋朝晖 刘敏 XIE Zuibing;LI Xin;ZENG Linping;CHENG Cheng;SONG Zhaohui;LIU Min(Northwest Branch of State Grid Corporation of China,Xi’an 710048,China;State Grid Shaanxi Electric Power Company Limited,Xi’an 710046,China)

机构地区：[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

出　　处：《高压电器》2024年第7期182-190,共9页High Voltage Apparatus

摘　　要：为了研究适用于变压器油中特征气体监测的气体传感器气敏材料,基于密度泛函理论研究了一种新型过渡金属掺杂的二维材料对变压器油特征气体的吸附机理。首先构建了Mn掺杂的SnS二维材料模型,并计算了6种特征气体(H_(2)、CO、CH_(4)、C_(2)H_(2)、C_(2)H_(4)、C_(2)H_(6))在该改性二维材料上的吸附模型。通过分析吸附能和吸附距离,发现CO、C_(2)H_(2)、C_(2)H_(4)3种气体的吸附能更大且吸附距离更近,表现出更强的吸附特性。而H_(2)、CH_(4)、C_(2)H_(6)3种气体的吸附能较小,且吸附距离较远,表现为典型的物理吸附。进一步通过态密度分析,前线轨道分析了吸附的化学机理,可以发现CO、C_(2)H_(2)、C_(2)H_(4)3种气体的吸附显著改变了体系的电子结构,在占据轨道能级中表现出正值的重叠布局态密度,同时在前线轨道上形成了轨道耦合,表明这3种特征气体的吸附过程为化学相互作用。而H_(2)、CH_(4)、C_(2)H_(6)则未表现出显著的轨道耦合和电子结构变化,其主要为范德华力主导的物理吸附作用。最后通过能隙和吸附能分析了Mn掺杂SnS二维材料电导率和脱附时间的变化,发现该材料是一种性能优异的气敏材料,从理论上论证了其应用于变压器油特征气体CO、C_(2)H_(2)、C_(2)H_(4)检测的可能性。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-dimensional material model is set up,and the adsorption model of six characteristic gases(H_(2),CO,CH_(4),C_(2)H_(2),C_(2)H_(4),C_(2)H_(6))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,C_(2)H_(2) and C_(2)H_(4) is larger and the adsorption distance is closer,showing stronger adsorption characteristics.While the adsorption energy of such three gases as H_(2),CH_(4),and C_(2)H_(6) is small,and the adsorption distance is longer,showing typical physical adsorption.Furthermore,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,C_(2)H_(2) and C_(2)H_(4) significantly changed the electronic 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 H_(2),CH_(4) and C_(2)H_(6) 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,C_(2)H_(2) and C_(2)H_(4) 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 

分 类 号：TM40[电气工程—电器]