基于第一性原理的SnO_2(101)表面对SF_6分解气体气敏性能研究

通过检测SF_6典型分解气体可以诊断出SF_6气体绝缘设备早期绝缘故障。二氧化锡(SnO_2)是应用广泛的气敏材料,文中采用第一性原理计算并分析了SF_6分解气体在SnO_2(101)表面的吸附情况,研究SnO_2(101)表面对SF_6分解气体的气敏性能。通过理论计算,获得了H_2S、SF_6、SO_2、SOF_2和SO_2F_2气体分子在SnO_2(101)表面吸附的吸附能、吸附构型、电荷转移、差分电荷密度、态密度、势能图与功函数等表征吸附特性的参量。分析计算结果发现,SnO_2(101)对H_2S和SO_2有很好的选择性和敏感性,有望成为检测SF_6分解气体的传感器材料。

Research on the Gas-sensing Properties of SF_6 Decomposition Gas on SnO_2(101) Surface Based on the First Principle

The early insulation failure of SF6 gas insulation equipment can be diagnosed by detecting the typical decomposition gas of SF6. Furthermore, SnO2 is a widely used gas sensitive material. Therefore, in this paper, the adsorption of SF6 decomposition gas on the surface of SnO2(101) is calculated and analyzed. The first-principle calculation approach is proposed to calculate specific characteristic parameters, including: adsorption energy, adsorption configurations, the charge transfer, differential charge density, density of states, potentials and work function. According to the analysis of the calculation results, SnO2(101) has good selectivity and sensitivity to H6S and S02, showing that SnO2(101) has the potential to be a kind of gas sensor material for detecting the decomposition gas of SF6.