Electronic properties and reactivity of Pt-doped carbon nanotubes

The structures of the (5,5) single-walled carbon nanotube (SWCNT) segments with hemispheric carbon cages capped at the ends (SWCNT rod) and the Pt-doped SWCNT rods have been studied within density functional theory. Our theoretical studies find that the hemispheric cages introduce localized states on the caps. The cap-Pt-doped SWCNT rods can be utilized as sensors because of the sensitivity of the doped Pt atom. The Pt-doped SWCNT rods can also be used as catalysts, where the doped Pt atom serves as the enhanced and localized active center on the SWCNT. The adsorptions of C₂H₄ and H₂ on the Pt atom in the Pt-doped SWCNT rods reveal different adsorption characteristics. The adsorption of C₂H₄ on the Pt atom in all of the three Pt-doped SWCNT rods studied (cap-end-doped, cap-doped, and wall-doped) is physisorption with the strongest interaction occurring in the middle of the sidewall of the SWCNT. On the other hand, the adsorption of H₂ on the Pt atom at the sidewall of the SWCNT is chemisorption resulting in the decomposition of H₂, and the adsorption of H₂ at the hemispheric caps is physisorption.