Density functional theory studies of TiCTMXene nanosheets decorated with Au for sensing SF/Nnitrogen-containing decomposition gases.

SF/Nmixture is an alternative gas of SF, which is already used in electrical equipment. When a malfunction occurs , SF/Nwill decompose and further react with trace water and oxygen to produce nitrogen-containing gases such as NO, NO, NO and NF. 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 TiCTdoped with Au atom was selected as sensing material. The result shows that Au/TiCThas larger adsorption energy when NO and NOadsorbed on the surface, the stable structures were conformed more easily with NO and NOcompared with NO and NF. The density of states analysis and the frontier molecule orbital analysis reveal more change of the system before and after NO and NOadsorption, suggesting the material showed good sensitivity performance to NO and NO. Thus, Au/TiCTis considered to have the potential for sensing NO and NO.