基于DFT的氮参杂TiO₂(101)检测CS₂的气敏特性研究

Study on Gas Sensing Characteristics of Nitrogen Doped TiO₂(101) Detection of CS₂ Based on DFT

SF6具有非常优良的灭弧和绝缘性能,因此在电气设备中被广泛应用。通过检测SF6分解组分和浓度可以预防气体绝缘组合电器的内部绝缘缺陷,然后再对整个设备的运行情况和绝缘状态进行一个总体的评估,避免因内部的绝缘缺陷导致气体绝缘组合电器发生突发性故障。本文基于第一性原理,利用Material Studios,探究SF6局部放电特征分解气体组分之一CS2分子,在N-TiO2上的吸附特性(吸附距离、电荷转移量、态密度、前沿分子轨道等)。初步确立了N-TiO2晶体吸附CS2分子能力的强弱与被吸附的分子数量关系不大,并且CS2吸附N-TiO2的整个过程都是吸收能量,对研制相应的智能电网SF6局部放电特征分解组分气敏传感器具有重要的工程和科学意义。

SF6 has very good arc extinguishing and insulating properties, so it is widely used in electrical equipment. By detecting the SF6 decomposition components and concentration, the internal insulation defects of the gas-insulated combined electrical appliance can be prevented, and then a comprehensive assessment of the operation and insulation status of the entire equipment can be performed to avoid sudden occurrence of gas-insulated composite appliances due to internal insulation defects Sexual failure. Based on the first principle, this paper uses Material Studios to explore the adsorption characteristics (absorption distance, charge transfer amount, state density, frontier molecular orbital, etc.) of CS2 molecules, one of the gas components of SF6 partial discharge, to decompose one of gas components. It is preliminarily established that the strength of the ability of N-TiO2 crystals to adsorb CS2 molecules has little to do with the number of molecules adsorbed, and the entire process of CS2 adsorption of N-TiO2 is to absorb energy. The gas sensor has important engineering and scientific significance.