Density functional theory studies of Ti 3 C 2 T x MXene nanosheets decorated with Au for sensing SF 6 /N 2 nitrogen-containing decomposition gases

SF 6 /N 2 mixture is an alternative gas of SF 6 , which is already used in electrical equipment. When a malfunction occurs , SF 6 /N 2 will decompose and further react with trace water and oxygen to produce nitrogen-containing gases such as NO, NO 2 , N 2 O and NF 3 . 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 Ti 3 C 2 T x doped with Au atom was selected as sensing material. The result shows that Au/Ti 3 C 2 T x has larger adsorption energy when NO and NO 2 adsorbed on the surface, the stable structures were conformed more easily with NO and NO 2 compared with N 2 O and NF 3 . The density of states analysis and the frontier molecule orbital analysis reveal more change of the system before and after NO and NO 2 adsorption, suggesting the material showed good sensitivity performance to NO and NO 2 . Thus, Au/Ti 3 C 2 T x is considered to have the potential for sensing NO and NO 2 .