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

SF₆/N₂ mixture is an alternative gas of SF₆, which is already used in electrical equipment. When a malfunction occurs, SF₆/N₂ will 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 Ti₃C₂T _x doped with Au atom was selected as sensing material. The result shows that Au/Ti₃C₂T _x has larger adsorption energy when NO and NO₂ adsorbed on the surface, the stable structures were conformed more easily with NO and NO₂ compared 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 NO₂ adsorption, suggesting the material showed good sensitivity performance to NO and NO₂. Thus, Au/Ti₃C₂T _x is considered to have the potential for sensing NO and NO₂. [ABSTRACT FROM AUTHOR]