Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO

In present work, the Density-Functional-Theory computations were applied for the platinum, nickel and palladium doped (6,0) single-walled carbon nanotubes (SWCNTs) to investigate the utility for NO gas sensing at the temperature of 25 °C. The method of WB97XD was used with the basis sets of 6–31 G (d,p) and LanL2DZ. The geometrical properties and electronic parameters were found for all structures. The charge distributions mentioned that the...