The SF6/N2 gas mixture is an alternative gas to SF6. SF6/N2 will decompose and generate nitrogenous characteristic gases, such as NO, NO2, N2O, and NF3, when exposed to long-term partial discharge. The adsorption models of Ti3C2Tx (T=O, F, OH) and NO, NO2, N2O, NF3 were constructed, and the most stable adsorption structure was selected in this paper. The electron density and density of states of the adsorption system were further analyzed to study the adsorption behavior, and the sensing performance was evaluated in the end. The results are as follows: four gases could be spontaneously adsorbed on Ti3C2Tx, and strong adsorption occurred when surface terminal groups were OH, forming hydrogen or chemical bonds with significant charge transfer. Results show that Ti3C2(OH)2 had a stronger sensing ability than Ti3C2F2 and Ti3C2O2. The conductivity of the Ti3C2Tx with different terminal groups was improved after the adsorption of NO and NO2, showing Ti3C2Tx had a good sensing ability for NO and NO2. It was difficult for the four gases to desorb from the Ti3C2(OH)2 surface, but the adsorption on the Ti3C2F2, Ti3C2O2 surface had a short recovery time at room temperature.
Keywords: DFT; SF6/N2 decomposition characteristic products; Ti3C2Tx; gas sensor.