Crn (n=1–4) clustered (8, 0) single-walled CNT: Comparison of gas-sensitive properties to air discharge pollutants (CO, NOx)

Air is a good insulating medium under normal conditions. The insulation performance of many electrical equipment is closely related to air. The detection of air decomposition pollutants is considered to be one of the effective ways to diagnose the fault of air insulated power equipment. Based on the first-principles, the adsorption and sensing characteristics of Single-walled CNT modified by transition metal clusters (Crn) for air discharge pollutants (CO, NOx) were analyzed. Firstly, through the modeling and analysis of different doping sites, four most stable models of Crn doped SWCNT are obtained, and their resistance is briefly analyzed. On the basis of these four configurations, the most stable adsorption configurations were found. The corresponding adsorption energy, adsorption distance and transfer charge are obtained. Then, the differential charge density, frontier molecular orbitals, adsorption selectivity and desorption properties of each system were analyzed. The result is that Crn-SWCNT surface has a good adsorption capacity for pollutants. The theoretical recovery time is not ideal at room temperature. However, CO can be rapidly desorbed from the surface of Crn-SWCNT at extremely high temperatures. Interestingly, Crn-SWCNT can be used as solid adsorption materials for purifying CO, NOx. This work provides a new idea for clean air to treat air discharge pollutants.