基于DFT的氮参杂TiO₂ (101)检测SOF₂的气敏特性研究
Study on Gas Sensing Characteristics of Nitrogen Doped TiO₂ (101) for SOF₂ Detection of Based on DFT

SF₆气体绝缘设备由于其设备结构连接紧密，占地面积比较小和运行安全稳定等突出优点，已被广泛应用于现代电气系统中。然而，在SF₆气体绝缘设备制造和安装运行过程中，难免会在其内部产生缺陷，导致局部放电。基于气体传感器的在线监测方法可实现提前报警检测局部放电。为了研究氮掺杂二氧化钛检测SOF2的气敏特性，构建SOF₂分子的吸附结构和锐钛矿型TiO₂ (101)晶体表面，然后进行密度泛函计算分析吸附参数。根据实验结果得知SOF₂吸附对氮掺杂二氧化钛气敏特性的影响很小，宏观上减弱氮掺杂二氧化钛的气体敏感程度。
SF₆ gas insulated equipment has been widely used in modern electrical systems due to its outstanding advantages such as tight structural connections, small footprint, and safe and stable operation. However, during the manufacturing, installation, and operation of SF₆ gas insulated equipment, it is inevitable that defects will occur inside it, leading to partial discharge. The online monitoring method based on gas sensors can achieve early warning and partial discharge detection. In order to study the gas sensitive properties of nitrogen doped titanium dioxide for detecting SOF₂, the adsorption structure of SOF₂ molecules and the anatase type TiO₂ (101) crystal surface were constructed, and then the adsorption parameters were analyzed by density functional calculation. According to the experimental results, it is known that the adsorption of SOF₂ has a small impact on the gas sensing characteristics of nitrogen doped titanium dioxide, and the gas sensitivity of nitrogen doped titanium dioxide is weakened on the macro level.