The adsorption of CO and NO on (8,0) SWCNT decorated with transition metals: A DFT study as a possible gas sensor

Abstract

The adsorption and sensing capabilities of CO and NO on pristine and metal-decorated (8,0) SWCNT were analyzed by DFT. Both gases cause a slight deformation of the nanotube curvature in the direction of molecular adsorption. The molecule’s adsorption and sensing performance are enhanced with the transition metal (Sc, Cr, Fe, and Ni) decoration on SWCNT. Decorated nanotubes are suitable for high-temperature sensors. According to relative energies for NO, the operational range is 900–1200 K. For CO/Cr- and Sc-SWCNT between 100 and 200 K and close to 550 K in the cases of decoration with Fe and Ni. From the recovery time analysis, the metal decorated materials exhibit better performance at high temperatures and low pressures for NO compared to CO. Changes in magnetic moment suggest that Cr-decorated SWCNT could serve as a magnetic sensor for both molecules.