Density functional theory studies of Ti3C2T x MXene nanosheets decorated with Au for sensing SF6/N2 nitrogen-containing decomposition gases

SF6/N2mixture is an alternative gas of SF6, which is already used in electrical equipment. When a malfunction occurs , SF6/N2will decompose and further react with trace water and oxygen to produce nitrogen-containing gases such as NO, NO2, N2O and NF3. It is necessary to monitor these gases to ensure the safe operation of the equipment. This paper is based on density functional theory (DFT), the nanomaterial Ti3C2Txdoped with Au atom was selected as sensing material. The result shows that Au/Ti3C2Txhas larger adsorption energy when NO and NO2adsorbed on the surface, the stable structures were conformed more easily with NO and NO2compared with N2O and NF3. The density of states analysis and the frontier molecule orbital analysis reveal more change of the system before and after NO and NO2adsorption, suggesting the material showed good sensitivity performance to NO and NO2. Thus, Au/Ti3C2Txis considered to have the potential for sensing NO and NO2.